Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2

Sutton, Jonathan E.; Lorenzi, Juan M.; Krogel, Jaron T.; Xiong, Qingang; Pannala, Sreekanth; Matera, Sebastian; Savara, Aditya

doi:10.1021/acscatal.8b00713

Title: Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO₂

Abstract

First-principles kinetic Monte Carlo (1p-kMC) simulations for CO oxidation on two RuO₂ facets, RuO₂(110) and RuO₂(111), were coupled to the computational fluid dynamics (CFD) simulations package MFIX, and reactor-scale simulations were then performed. 1p-kMC coupled with CFD has recently been shown as a feasible method for translating molecular scale mechanistic knowledge to the reactor scale, enabling comparisons to in situ and online experimental measurements. Only a few studies with such coupling have been published. This work incorporates multiple catalytic surface facets into the scale-coupled simulation, and three possibilities were investigated: the two possibilities of each facet individually being the dominant phase in the reactor, and also the possibility that both facets were present on the catalyst particles in the ratio predicted by an ab initio thermodynamics-based Wulff construction. When lateral interactions between adsorbates were included in the 1p-kMC simulations, the two surfaces, RuO₂(110) and RuO₂(111), were found to be of similar order-of-magnitude in activity for the pressure range of 1 × 10^–4 bar to 1 bar, with the RuO₂(110) surface-termination showing more simulated activity than the RuO₂(111) surface-termination. Coupling between the 1p-kMC and CFD was achieved with a lookup table generated by the error-based modified Shepard interpolation scheme. Isothermal reactormore »« less

Authors:

^[1];

^[2];

^[1];

^[3];

^[4]; Matera, Sebastian ^[5];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Technische Univ. Munchen, Garching (Germany)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Fiat Chrysler Automobiles, Auburn Hills, MI (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); SABIC, Houston, TX (United States)
Free Univ., Berlin (Germany)

Publication Date:: 2018-04-20

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1436956

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: ACS Catalysis

Additional Journal Information:: Journal Volume: 8; Journal ID: ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; computational fluid dynamics; interpolation; kinetic Monte Carlo; kmos; mfix; multiscale; ruthenium; ruthenium oxide

Citation Formats


                    Sutton, Jonathan E., Lorenzi, Juan M., Krogel, Jaron T., Xiong, Qingang, Pannala, Sreekanth, Matera, Sebastian, and Savara, Aditya. Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2.  United States: N. p., 2018. 
Web.  doi:10.1021/acscatal.8b00713.

Copy to clipboard


                    Sutton, Jonathan E., Lorenzi, Juan M., Krogel, Jaron T., Xiong, Qingang, Pannala, Sreekanth, Matera, Sebastian, & Savara, Aditya. Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2.  United States.  https://doi.org/10.1021/acscatal.8b00713

Copy to clipboard


                    Sutton, Jonathan E., Lorenzi, Juan M., Krogel, Jaron T., Xiong, Qingang, Pannala, Sreekanth, Matera, Sebastian, and Savara, Aditya. Fri .  
"Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2".  United States.  https://doi.org/10.1021/acscatal.8b00713.  https://www.osti.gov/servlets/purl/1436956.

Copy to clipboard


                    
@article{osti_1436956,

  title        = {Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2},

  author       = {Sutton, Jonathan E. and Lorenzi, Juan M. and Krogel, Jaron T. and Xiong, Qingang and Pannala, Sreekanth and Matera, Sebastian and Savara, Aditya},

  abstractNote = {First-principles kinetic Monte Carlo (1p-kMC) simulations for CO oxidation on two RuO2 facets, RuO2(110) and RuO2(111), were coupled to the computational fluid dynamics (CFD) simulations package MFIX, and reactor-scale simulations were then performed. 1p-kMC coupled with CFD has recently been shown as a feasible method for translating molecular scale mechanistic knowledge to the reactor scale, enabling comparisons to in situ and online experimental measurements. Only a few studies with such coupling have been published. This work incorporates multiple catalytic surface facets into the scale-coupled simulation, and three possibilities were investigated: the two possibilities of each facet individually being the dominant phase in the reactor, and also the possibility that both facets were present on the catalyst particles in the ratio predicted by an ab initio thermodynamics-based Wulff construction. When lateral interactions between adsorbates were included in the 1p-kMC simulations, the two surfaces, RuO2(110) and RuO2(111), were found to be of similar order-of-magnitude in activity for the pressure range of 1 × 10–4 bar to 1 bar, with the RuO2(110) surface-termination showing more simulated activity than the RuO2(111) surface-termination. Coupling between the 1p-kMC and CFD was achieved with a lookup table generated by the error-based modified Shepard interpolation scheme. Isothermal reactor scale simulations were performed and compared to two separate experimental studies, conducted with reactant partial pressures of ≤0.1 bar. Simulations without an isothermality restriction were also conducted and showed that the simulated temperature gradient across the catalytic reactor bed is <0.5 K, which validated the use of the isothermality restriction for investigating the reactor-scale phenomenological temperature dependences. The approach with the Wulff construction based reactor simulations reproduced a trend similar to one experimental data set relatively well, with the (110) surface being more active at higher temperaures; in contrast, for the other experimental data set, our reactor simulations achieve surprisingly and perhaps fortuitously good agreement with the activity and phenomenological pressure dependence when it is assumed that the (111) facet is the only active facet present. Lastly, the active phase of catalytic CO oxidation over RuO2 remains unsettled, but the present study presents proof of principle (and progress) toward more accurate multiscale modeling from electrons to reactors and new simulation results.},

  doi          = {10.1021/acscatal.8b00713},

  journal      = {ACS Catalysis},

  number       = ,

  volume       = 8,

  place        = {United States},

  year         = {2018},

  month        = {4}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1021/acscatal.8b00713

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 29 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

On the CO-Oxidation over Oxygenated Ruthenium
journal, January 2009

Rosenthal, Dirk; Girgsdies, Frank; Timpe, Olaf
Zeitschrift für Physikalische Chemie, Vol. 223, Issue 1-2
DOI: 10.1524/zpch.2009.6032

Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111)
journal, April 2013

Savara, Aditya; Ludwig, Wiebke; Schauermann, Swetlana
ChemPhysChem, Vol. 14, Issue 8
DOI: 10.1002/cphc.201300179

kmos: A lattice kinetic Monte Carlo framework
journal, July 2014

Hoffmann, Max J.; Matera, Sebastian; Reuter, Karsten
Computer Physics Communications, Vol. 185, Issue 7
DOI: 10.1016/j.cpc.2014.04.003

Error propagation in first-principles kinetic Monte Carlo simulation
journal, April 2017

Döpking, Sandra; Matera, Sebastian
Chemical Physics Letters, Vol. 674
DOI: 10.1016/j.cplett.2017.02.043

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion
journal, March 2012

Vlachos, Dionisios G.
AIChE Journal, Vol. 58, Issue 5
DOI: 10.1002/aic.13803

CO oxidation over ruthenium: identification of the catalytically active phases at near-atmospheric pressures
journal, January 2012

Gao, Feng; Goodman, D. Wayne
Physical Chemistry Chemical Physics, Vol. 14, Issue 19
DOI: 10.1039/c2cp40121e

Scale-up and multiphase reaction engineering
journal, August 2015

Duduković, Mp; Mills, Pl
Current Opinion in Chemical Engineering, Vol. 9
DOI: 10.1016/j.coche.2015.08.002

First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt
journal, January 2015

Bray, J. M.; Schneider, W. F.
ACS Catalysis, Vol. 5, Issue 2
DOI: 10.1021/cs501783q

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)
journal, February 2012

Wu, C.; Schmidt, D. J.; Wolverton, C.
Journal of Catalysis, Vol. 286
DOI: 10.1016/j.jcat.2011.10.020

Efficient interpolation of precomputed kinetic data employing reduced multivariate Hermite Splines
journal, March 2017

Klingenberger, Markus; Hirsch, Ofer; Votsmeier, Martin
Computers & Chemical Engineering, Vol. 98
DOI: 10.1016/j.compchemeng.2016.12.005

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations
journal, October 2017

Danielson, Thomas; Sutton, Jonathan E.; Hin, Céline
Computer Physics Communications, Vol. 219
DOI: 10.1016/j.cpc.2017.05.016

Building large microkinetic models with first-principles׳ accuracy at reduced computational cost
journal, January 2015

Sutton, Jonathan E.; Vlachos, Dionisios G.
Chemical Engineering Science, Vol. 121
DOI: 10.1016/j.ces.2014.09.011

Understanding the Structural Deactivation of Ruthenium Catalysts on an Atomic Scale under both Oxidizing and Reducing Conditions
journal, December 2004

Aßmann, Jens; Crihan, Daniela; Knapp, Marcus
Angewandte Chemie International Edition, Vol. 44, Issue 6
DOI: 10.1002/anie.200461805

Nanoscale Origin of Mesoscale Roughening: Real-Time Tracking and Identification of Three Distinct Ruthenium Oxide Phases in Ruthenium Oxidation
journal, July 2015

Flege, Jan Ingo; Herd, Benjamin; Goritzka, Jan
ACS Nano, Vol. 9, Issue 8
DOI: 10.1021/acsnano.5b03393

Transport limitations and bistability for in situ CO oxidation at ${RuO}_{2} (110)$ : First-principles based multiscale modeling
journal, August 2010

Matera, Sebastian; Reuter, Karsten
Physical Review B, Vol. 82, Issue 8
DOI: 10.1103/PhysRevB.82.085446

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO ₂ (110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations
journal, November 2017

Hess, Franziska; Sack, Christian; Langsdorf, Daniel
ACS Catalysis, Vol. 7, Issue 12
DOI: 10.1021/acscatal.7b02838

A bubbling fluidization model using kinetic theory of granular flow
journal, April 1990

Ding, Jianmin; Gidaspow, Dimitri
AIChE Journal, Vol. 36, Issue 4
DOI: 10.1002/aic.690360404

Structure-Activity Correlations for the Oxidation of CO over Polycrystalline RuO ₂ Powder Derived from Steady-State and Transient Kinetic Experiments
journal, July 2005

Narkhede, Vijay; Aßmann, Jens; Muhler, Martin
Zeitschrift für Physikalische Chemie, Vol. 219, Issue 7-2005
DOI: 10.1524/zpch.219.7.979.67092

Kinetic modelling of heterogeneous catalytic systems
journal, November 2014

Stamatakis, Michail
Journal of Physics: Condensed Matter, Vol. 27, Issue 1
DOI: 10.1088/0953-8984/27/1/013001

Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis
journal, June 2013

Maestri, Matteo; Cuoci, Alberto
Chemical Engineering Science, Vol. 96
DOI: 10.1016/j.ces.2013.03.048

Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling
journal, February 2013

Schaefer, C.; Jansen, A. P. J.
The Journal of Chemical Physics, Vol. 138, Issue 5
DOI: 10.1063/1.4789419

Hierarchical multi-scale model reduction in the simulation of catalytic converters
journal, April 2013

Nien, T.; Mmbaga, J. P.; Hayes, R. E.
Chemical Engineering Science, Vol. 93
DOI: 10.1016/j.ces.2013.01.059

Advanced coal gasifier designs using large-scale simulations
journal, July 2009

Syamlal, M.; Guenther, C.; Gel, A.
Journal of Physics: Conference Series, Vol. 180
DOI: 10.1088/1742-6596/180/1/012034

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions
journal, December 2013

Nielsen, Jens; d’Avezac, Mayeul; Hetherington, James
The Journal of Chemical Physics, Vol. 139, Issue 22
DOI: 10.1063/1.4840395

Multivariate interpolation of large sets of scattered data
journal, June 1988

Renka, Robert J.
ACM Transactions on Mathematical Software, Vol. 14, Issue 2
DOI: 10.1145/45054.45055

On the Nature of the Active State of Supported Ruthenium Catalysts Used for the Oxidation of Carbon Monoxide: Steady-State and Transient Kinetics Combined with in Situ Infrared Spectroscopy ^†
journal, September 2004

Assmann, Jens; Narkhede, Vijay; Khodeir, Lamma
The Journal of Physical Chemistry B, Vol. 108, Issue 38
DOI: 10.1021/jp0401675

Analyzing the Case for Bifunctional Catalysis
journal, March 2016

Andersen, Mie; Medford, Andrew J.; Nørskov, Jens K.
Angewandte Chemie International Edition, Vol. 55, Issue 17
DOI: 10.1002/anie.201601049

High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia
journal, January 2010

Prasad, V.; Karim, A. M.; Ulissi, Z.
Chemical Engineering Science, Vol. 65, Issue 1
DOI: 10.1016/j.ces.2009.05.054

Multiscale optimization using hybrid PDE/kMC process systems with application to thin film growth
journal, December 2005

Varshney, Amit; Armaou, Antonios
Chemical Engineering Science, Vol. 60, Issue 23
DOI: 10.1016/j.ces.2005.05.055

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
journal, January 2016

Reuter, Karsten
Catalysis Letters, Vol. 146, Issue 3
DOI: 10.1007/s10562-015-1684-3

A multiregion operator-splitting CFD approach for coupling microkinetic modeling with internal porous transport in heterogeneous catalytic reactors
journal, January 2016

Maffei, Tiziano; Gentile, Giancarlo; Rebughini, Stefano
Chemical Engineering Journal, Vol. 283
DOI: 10.1016/j.cej.2015.08.080

Heterogeneous oxidation catalysis on ruthenium: bridging the pressure and materials gaps and beyond
journal, April 2008

Assmann, J.; Narkhede, V.; Breuer, N. A.
Journal of Physics: Condensed Matter, Vol. 20, Issue 18
DOI: 10.1088/0953-8984/20/18/184017

Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO ₂ Nanoparticles under Oxidising Conditions
journal, July 2013

Wang, Tongyu; Jelic, Jelena; Rosenthal, Dirk
ChemCatChem, Vol. 5, Issue 11
DOI: 10.1002/cctc.201300168

Assessing the reliability of calculated catalytic ammonia synthesis rates
journal, July 2014

Medford, A. J.; Wellendorff, J.; Vojvodic, A.
Science, Vol. 345, Issue 6193
DOI: 10.1126/science.1253486

When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies
journal, November 2012

Matera, Sebastian; Reuter, Karsten
Journal of Catalysis, Vol. 295
DOI: 10.1016/j.jcat.2012.08.020

Role of RuO ₂ (100) in surface oxidation and CO oxidation catalysis on Ru(0001)
journal, January 2016

Flege, Jan Ingo; Lachnitt, Jan; Mazur, Daniel
Physical Chemistry Chemical Physics, Vol. 18, Issue 1
DOI: 10.1039/C5CP05807D

Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111)
journal, May 2013

Guo, Wei; Vlachos, Dionisios G.
The Journal of Chemical Physics, Vol. 138, Issue 17
DOI: 10.1063/1.4803128

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach
journal, January 2018

Döpking, Sandra; Plaisance, Craig P.; Strobusch, Daniel
The Journal of Chemical Physics, Vol. 148, Issue 3
DOI: 10.1063/1.5004770

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling
journal, February 2016

Sutton, Jonathan E.; Guo, Wei; Katsoulakis, Markos A.
Nature Chemistry, Vol. 8, Issue 4
DOI: 10.1038/nchem.2454

Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics
journal, October 2014

Matera, Sebastian; Maestri, Matteo; Cuoci, Alberto
ACS Catalysis, Vol. 4, Issue 11
DOI: 10.1021/cs501154e

Silicon Chemical Vapor Deposition on macro and submicron powders in a fluidized bed
journal, March 2009

Cadoret, L.; Reuge, N.; Pannala, S.
Powder Technology, Vol. 190, Issue 1-2
DOI: 10.1016/j.powtec.2008.04.083

Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts
journal, May 2016

Walker, Eric; Ammal, Salai Cheettu; Terejanu, Gabriel A.
The Journal of Physical Chemistry C, Vol. 120, Issue 19
DOI: 10.1021/acs.jpcc.6b01348

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis
journal, April 2016

Gur, Sourav; Danielson, Thomas; Xiong, Qingang
Chemical Engineering Science, Vol. 144
DOI: 10.1016/j.ces.2016.01.037

Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals
journal, January 2014

Frey, Kurt; Schmidt, David J.; Wolverton, C.
Catal. Sci. Technol., Vol. 4, Issue 12
DOI: 10.1039/C4CY00763H

Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
journal, December 2001

Reuter, Karsten; Scheffler, Matthias
Physical Review B, Vol. 65, Issue 3
DOI: 10.1103/PhysRevB.65.035406

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers
journal, November 2012

Stamatakis, Michail; Vlachos, Dionisios G.
ACS Catalysis, Vol. 2, Issue 12
DOI: 10.1021/cs3005709

Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
journal, June 2015

Matera, S.; Blomberg, S.; Hoffmann, M. J.
ACS Catalysis, Vol. 5, Issue 8
DOI: 10.1021/acscatal.5b00858

Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps
journal, June 2016

Sutton, Jonathan E.; Vlachos, Dionisios G.
Journal of Catalysis, Vol. 338
DOI: 10.1016/j.jcat.2016.03.013

Kinetics of carbon monoxide oxidation on single-crystal palladium, platinum, and iridium
journal, September 1988

Berlowitz, Paul J.; Peden, Charles H. F.; Goodman, D. Wayne
The Journal of Physical Chemistry, Vol. 92, Issue 18
DOI: 10.1021/j100329a030

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO ₂ (111)
journal, November 2015

Wang, Tongyu; Reuter, Karsten
The Journal of Chemical Physics, Vol. 143, Issue 20
DOI: 10.1063/1.4936354

Effect of multiscale model uncertainty on identification of optimal catalyst properties
journal, July 2011

Ulissi, Z.; Prasad, V.; Vlachos, D. G.
Journal of Catalysis, Vol. 281, Issue 2
DOI: 10.1016/j.jcat.2011.05.019

Composition and structure of the ${RuO}_{2} (110)$ surface in an $O_{2}$ and CO environment: Implications for the catalytic formation of ${CO}_{2}$
journal, July 2003

Reuter, Karsten; Scheffler, Matthias
Physical Review B, Vol. 68, Issue 4
DOI: 10.1103/PhysRevB.68.045407

In situ adaptive tabulation for the CFD simulation of heterogeneous reactors based on operator-splitting algorithm
journal, August 2016

Bracconi, Mauro; Maestri, Matteo; Cuoci, Alberto
AIChE Journal, Vol. 63, Issue 1
DOI: 10.1002/aic.15441

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO ₂ (110) Studied by DFT-Based KMC Simulations
journal, December 2016

Hess, Franziska; Over, Herbert
ACS Catalysis, Vol. 7, Issue 1
DOI: 10.1021/acscatal.6b02575

CO oxidation on ruthenium: The nature of the active catalytic surface
journal, October 2007

Goodman, D. W.; Peden, C. H. F.; Chen, M. S.
Surface Science, Vol. 601, Issue 19
DOI: 10.1016/j.susc.2007.08.003

Reduced order modeling and dynamic optimization of multiscale PDE/kMC process systems
journal, September 2008

Varshney, Amit; Armaou, Antonios
Computers & Chemical Engineering, Vol. 32, Issue 9
DOI: 10.1016/j.compchemeng.2008.03.004

Kinetics of carbon monoxide oxidation over ruthenium(0001)
journal, March 1986

Peden, Charles H. F.; Goodman, D. Wayne
The Journal of Physical Chemistry, Vol. 90, Issue 7
DOI: 10.1021/j100398a031

Oscillatory Behavior in the CO-oxidation over Bulk Ruthenium Dioxide — the Effect of the CO/O ₂ Ratio
journal, January 2011

Rosenthal, Dirk; Girgsdies, Frank; Timpe, Olaf
Zeitschrift für Physikalische Chemie, Vol. 225, Issue 1
DOI: 10.1524/zpch.2011.5515

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics
journal, July 2017

Pineda, M.; Stamatakis, M.
The Journal of Chemical Physics, Vol. 147, Issue 2
DOI: 10.1063/1.4991690

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
journal, May 2007

Temel, Burcin; Meskine, Hakim; Reuter, Karsten
The Journal of Chemical Physics, Vol. 126, Issue 20
DOI: 10.1063/1.2741556

Universal transition state scaling relations for (de)hydrogenation over transition metals
journal, January 2011

Wang, S.; Petzold, V.; Tripkovic, V.
Physical Chemistry Chemical Physics, Vol. 13, Issue 46
DOI: 10.1039/c1cp20547a

Comment on “CO oxidation on ruthenium: The nature of the active catalytic surface” by D.W. Goodman, C.H.F. Peden, M.S. Chen
journal, December 2007

Over, H.; Muhler, M.; Seitsonen, A. P.
Surface Science, Vol. 601, Issue 23
DOI: 10.1016/j.susc.2007.09.041

Reply to comment on “CO oxidation on ruthenium: The nature of the active catalytic surface” by H. Over, M. Muhler, A.P. Seitsonen
journal, December 2007

Goodman, D. W.; Peden, C. H. F.; Chen, M. S.
Surface Science, Vol. 601, Issue 23
DOI: 10.1016/j.susc.2007.09.042

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO ₂ (110)
journal, December 2011

Farkas, A.; Hess, F.; Over, H.
The Journal of Physical Chemistry C, Vol. 116, Issue 1
DOI: 10.1021/jp204703p

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model
journal, June 2016

Gelß, Patrick; Matera, Sebastian; Schütte, Christof
Journal of Computational Physics, Vol. 314
DOI: 10.1016/j.jcp.2016.03.025

Molecular origins of surface poisoning during CO oxidation over RuO2(110)
journal, August 2009

Wang, Hangyao; Schneider, William F.
Surface Science, Vol. 603, Issue 16
DOI: 10.1016/j.susc.2009.06.013

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
journal, October 2011

Salciccioli, M.; Stamatakis, M.; Caratzoulas, S.
Chemical Engineering Science, Vol. 66, Issue 19
DOI: 10.1016/j.ces.2011.05.050

CO oxidation over Ru(0001) at near-atmospheric pressures: From chemisorbed oxygen to RuO2
journal, April 2009

Gao, Feng; Wang, Yilin; Cai, Yun
Surface Science, Vol. 603, Issue 8
DOI: 10.1016/j.susc.2009.02.037

Adaptation and application of the In Situ Adaptive Tabulation (ISAT) procedure to reacting flow calculations with complex surface chemistry
journal, July 2011

Kumar, Ankan; Mazumder, Sandip
Computers & Chemical Engineering, Vol. 35, Issue 7
DOI: 10.1016/j.compchemeng.2010.10.005

Patched bimetallic surfaces are active catalysts for ammonia decomposition
journal, October 2015

Guo, Wei; Vlachos, Dionisios G.
Nature Communications, Vol. 6, Issue 1
DOI: 10.1038/ncomms9619

The gap-tooth method in particle simulations
journal, September 2003

Gear, C. William; Li, Ju; Kevrekidis, Ioannis G.
Physics Letters A, Vol. 316, Issue 3-4
DOI: 10.1016/j.physleta.2003.07.004

A multiscale scheme for modeling catalytic flow reactors
journal, January 2006

Majumder, Debarshi; Broadbelt, Linda J.
AIChE Journal, Vol. 52, Issue 12
DOI: 10.1002/aic.11030

Efficient implementation of detailed surface chemistry into reactor models using mapped rate data
journal, April 2009

Votsmeier, Martin
Chemical Engineering Science, Vol. 64, Issue 7
DOI: 10.1016/j.ces.2008.12.006

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO ₂ (110) with first-principles kinetic Monte Carlo
journal, February 2011

Matera, Sebastian; Meskine, Hakim; Reuter, Karsten
The Journal of Chemical Physics, Vol. 134, Issue 6
DOI: 10.1063/1.3553258

To address surface reaction network complexity using scaling relations machine learning and DFT calculations
journal, March 2017

Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas
Nature Communications, Vol. 8, Issue 1
DOI: 10.1038/ncomms14621

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies
journal, July 2012

Sutton, Jonathan E.; Vlachos, Dionisios G.
ACS Catalysis, Vol. 2, Issue 8
DOI: 10.1021/cs3003269

Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis
journal, February 2017

Gur, Sourav; Frantziskonis, George N.; Pannala, Sreekanth
Industrial & Engineering Chemistry Research, Vol. 56, Issue 9
DOI: 10.1021/acs.iecr.6b04407

Multiscale modelling couples patches of non-linear wave-like simulations
journal, October 2015

Cao, Meng; Roberts, A. J.
IMA Journal of Applied Mathematics, Vol. 81, Issue 2
DOI: 10.1093/imamat/hxv034

Rationalizing the Relation between Adlayer Structure and Observed Kinetics in Catalysis
journal, February 2016

Stamatakis, Michail; Piccinin, Simone
ACS Catalysis, Vol. 6, Issue 3
DOI: 10.1021/acscatal.5b02876

Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not always enhance the overall reactivity
journal, October 2016

Prats, Hèctor; Gamallo, Pablo; Illas, Francesc
Journal of Catalysis, Vol. 342
DOI: 10.1016/j.jcat.2016.07.013

Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions
journal, October 2017

Lorenzi, Juan M.; Stecher, Thomas; Reuter, Karsten
The Journal of Chemical Physics, Vol. 147, Issue 16
DOI: 10.1063/1.4997286

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces
journal, September 2017

Mallikarjun Sharada, Shaama; Bligaard, Thomas; Luntz, Alan C.
The Journal of Physical Chemistry C, Vol. 121, Issue 36
DOI: 10.1021/acs.jpcc.7b05677

Works referencing / citing this record:

A Critical Look at Direct Catalytic Hydrogenation of Carbon Dioxide to Olefins
journal, August 2019

Ronda‐Lloret, Maria; Rothenberg, Gadi; Shiju, N. Raveendran
ChemSusChem, Vol. 12, Issue 17
DOI: 10.1002/cssc.201900915

Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster Contraction
journal, August 2019

Hess, Franziska
Journal of Computational Chemistry, Vol. 40, Issue 30
DOI: 10.1002/jcc.26041

Electronic Structure, Morphological Aspects, Optical and Electrochemical Properties of RuO2 Nanocrystals
journal, July 2019

Silva, R. C.; Gouveia, A. F.; Sczancoski, J. C.
Electronic Materials Letters, Vol. 15, Issue 5
DOI: 10.1007/s13391-019-00160-9

SQERT-T: alleviating kinetic Monte Carlo (KMC)-stiffness in transient KMC simulations
journal, June 2018

Savara, Aditya; Sutton, Jonathan E.
Journal of Physics: Condensed Matter, Vol. 30, Issue 29
DOI: 10.1088/1361-648x/aacb6d

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction
text, January 2019

Hess, Franziska
arXiv
DOI: 10.48550/arxiv.1908.03526

Similar Records in DOE PAGES and OSTI.GOV collections:

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO₂(111)

Journal Article Wang, Tongyu ; Reuter, Karsten - Journal of Chemical Physics

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO₂. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO₂(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. As a result, these findings challenge the traditional definition of structuremore »« less
Cited by 8
https://doi.org/10.1063/1.4936354

Full Text Available
Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO{sub 2}(111)

Journal Article Wang, Tongyu ; Reuter, Karsten ; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory and Stanford University, 443 Via Ortega, Stanford, California 94035-4300 - Journal of Chemical Physics

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO{sub 2}. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO{sub 2}(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. These findings challenge the traditional definition of structure sensitivitymore »« less
https://doi.org/10.1063/1.4936354
The predicted shapes of voids and Xe bubbles in UO₂

Journal Article Galvin, Conor O T ; Rushton, M. J D ; Cooper, Michael William Donald ; ... - Journal of Nuclear Materials

Morphology is a fundamental attribute when investigating voids and bubbles in UO₂. Here we use molecular dynamics and Monte Carlo simulations to predict the lowest energy shapes for voids and bubbles in UO₂. The energies of the {100}, {110} and {111} surfaces have been calculated and used to predict the equilibrium void shape from Wulff construction. This equilibrium shape is compared to low energy faceted voids exhibiting different relative proportions of each family of terminating surfaces. It is found that the equilibrium Wulff shape does not represent the lowest energy morphology for nm void sizes at temperatures between 300 Kmore »« less
https://doi.org/10.1016/j.jnucmat.2020.152622

Full Text Available
Annual Report: Fuels (30 September 2012)

Technical Report Link, Dirk ; Morreale, Bryan

The thermochemical conversion of fossil fuels through gasification will likely be the cornerstone of future energy and chemical processes due to its flexibility to accommodate numerous feeds (coal, biomass, natural gas, municipal waste, etc.) and to produce a variety of products (heat, specialty chemicals, power, etc.), as well as the inherent nature of the process to facilitate near zero emissions. Currently, the National Energy Technology Laboratory (NETL) Fuels Program has two pathways for syngas utilization: The production of transportation fuels, chemicals, or chemical intermediates. The hydrogen production as an intermediate for power production via advanced combustion turbines or fuel cells.more »« less
https://doi.org/10.2172/1098238

Full Text Available
Surface structure and equilibrium particle shape of the LiMn $_{2}$ O $_{4}$ spinel from first-principles calculations

Journal Article Karim, Altaf ; Fosse, Sonia ; Persson, Kristin A. - Physical Review. B, Condensed Matter and Materials Physics

First-principles density functional calculations were used to calculate surface properties of the LiMn₂O₄ spinel. The calculations were benchmarked to obtain the correct semiconducting, Jahn-Teller distorted electronic ground state of bulk LiMn₂O₄ and, using the same parameters, the predominant low-index polar surface facets (100), (110), and (111) were calculated to study their structure and stability. Following an investigation of possible surface terminations as well as surface layer reconstructions we find that the (111) LMO surface stabilizes through a targeted site exchange of the undercoordinated surface Mn cations with fully coordinated tetrahedral subsurface Li cations, effectively creating a partial inverse spinel arrangementmore »« less
Cited by 103
https://doi.org/10.1103/PhysRevB.87.075322

Full Text Available

Similar Records

Title: Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2

Abstract

Citation Formats

On the CO-Oxidation over Oxygenated Ruthenium journal, January 2009

Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111) journal, April 2013

kmos: A lattice kinetic Monte Carlo framework journal, July 2014

Error propagation in first-principles kinetic Monte Carlo simulation journal, April 2017

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion journal, March 2012

CO oxidation over ruthenium: identification of the catalytically active phases at near-atmospheric pressures journal, January 2012

Scale-up and multiphase reaction engineering journal, August 2015

First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt journal, January 2015

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111) journal, February 2012

Efficient interpolation of precomputed kinetic data employing reduced multivariate Hermite Splines journal, March 2017

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations journal, October 2017

Building large microkinetic models with first-principles׳ accuracy at reduced computational cost journal, January 2015

Understanding the Structural Deactivation of Ruthenium Catalysts on an Atomic Scale under both Oxidizing and Reducing Conditions journal, December 2004

Nanoscale Origin of Mesoscale Roughening: Real-Time Tracking and Identification of Three Distinct Ruthenium Oxide Phases in Ruthenium Oxidation journal, July 2015

Transport limitations and bistability for in situ CO oxidation at RuO 2 ( 110 ) : First-principles based multiscale modeling journal, August 2010

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO 2 (110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations journal, November 2017

A bubbling fluidization model using kinetic theory of granular flow journal, April 1990

Structure-Activity Correlations for the Oxidation of CO over Polycrystalline RuO 2 Powder Derived from Steady-State and Transient Kinetic Experiments journal, July 2005

Kinetic modelling of heterogeneous catalytic systems journal, November 2014

Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis journal, June 2013

Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling journal, February 2013

Hierarchical multi-scale model reduction in the simulation of catalytic converters journal, April 2013

Advanced coal gasifier designs using large-scale simulations journal, July 2009

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions journal, December 2013

Multivariate interpolation of large sets of scattered data journal, June 1988

On the Nature of the Active State of Supported Ruthenium Catalysts Used for the Oxidation of Carbon Monoxide: Steady-State and Transient Kinetics Combined with in Situ Infrared Spectroscopy † journal, September 2004

Analyzing the Case for Bifunctional Catalysis journal, March 2016

High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia journal, January 2010

Multiscale optimization using hybrid PDE/kMC process systems with application to thin film growth journal, December 2005

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis journal, January 2016

A multiregion operator-splitting CFD approach for coupling microkinetic modeling with internal porous transport in heterogeneous catalytic reactors journal, January 2016

Heterogeneous oxidation catalysis on ruthenium: bridging the pressure and materials gaps and beyond journal, April 2008

Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO 2 Nanoparticles under Oxidising Conditions journal, July 2013

Assessing the reliability of calculated catalytic ammonia synthesis rates journal, July 2014

When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies journal, November 2012

Role of RuO 2 (100) in surface oxidation and CO oxidation catalysis on Ru(0001) journal, January 2016

Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111) journal, May 2013

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach journal, January 2018

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling journal, February 2016

Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics journal, October 2014

Silicon Chemical Vapor Deposition on macro and submicron powders in a fluidized bed journal, March 2009

Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts journal, May 2016

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis journal, April 2016

Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals journal, January 2014

Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure journal, December 2001

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers journal, November 2012

Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling journal, June 2015

Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps journal, June 2016

Kinetics of carbon monoxide oxidation on single-crystal palladium, platinum, and iridium journal, September 1988

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO 2 (111) journal, November 2015

Effect of multiscale model uncertainty on identification of optimal catalyst properties journal, July 2011

Composition and structure of the RuO 2 ( 110 ) surface in an O 2 and CO environment: Implications for the catalytic formation of CO 2 journal, July 2003

In situ adaptive tabulation for the CFD simulation of heterogeneous reactors based on operator-splitting algorithm journal, August 2016

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO 2 (110) Studied by DFT-Based KMC Simulations journal, December 2016

CO oxidation on ruthenium: The nature of the active catalytic surface journal, October 2007

Reduced order modeling and dynamic optimization of multiscale PDE/kMC process systems journal, September 2008

Kinetics of carbon monoxide oxidation over ruthenium(0001) journal, March 1986

Oscillatory Behavior in the CO-oxidation over Bulk Ruthenium Dioxide — the Effect of the CO/O 2 Ratio journal, January 2011

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics journal, July 2017

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? journal, May 2007

Universal transition state scaling relations for (de)hydrogenation over transition metals journal, January 2011

Comment on “CO oxidation on ruthenium: The nature of the active catalytic surface” by D.W. Goodman, C.H.F. Peden, M.S. Chen journal, December 2007

Reply to comment on “CO oxidation on ruthenium: The nature of the active catalytic surface” by H. Over, M. Muhler, A.P. Seitsonen journal, December 2007

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO 2 (110) journal, December 2011

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model journal, June 2016

Molecular origins of surface poisoning during CO oxidation over RuO2(110) journal, August 2009

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior journal, October 2011

CO oxidation over Ru(0001) at near-atmospheric pressures: From chemisorbed oxygen to RuO2 journal, April 2009

Adaptation and application of the In Situ Adaptive Tabulation (ISAT) procedure to reacting flow calculations with complex surface chemistry journal, July 2011

Patched bimetallic surfaces are active catalysts for ammonia decomposition journal, October 2015

The gap-tooth method in particle simulations journal, September 2003

A multiscale scheme for modeling catalytic flow reactors journal, January 2006

Efficient implementation of detailed surface chemistry into reactor models using mapped rate data journal, April 2009

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO 2 (110) with first-principles kinetic Monte Carlo journal, February 2011

To address surface reaction network complexity using scaling relations machine learning and DFT calculations journal, March 2017

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies journal, July 2012

Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis journal, February 2017

Title: Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO₂

On the CO-Oxidation over Oxygenated Ruthenium
journal, January 2009

Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111)
journal, April 2013

kmos: A lattice kinetic Monte Carlo framework
journal, July 2014

Error propagation in first-principles kinetic Monte Carlo simulation
journal, April 2017

Multiscale modeling for emergent behavior, complexity, and combinatorial explosion
journal, March 2012

CO oxidation over ruthenium: identification of the catalytically active phases at near-atmospheric pressures
journal, January 2012

Scale-up and multiphase reaction engineering
journal, August 2015

First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt
journal, January 2015

Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111)
journal, February 2012

Efficient interpolation of precomputed kinetic data employing reduced multivariate Hermite Splines
journal, March 2017

SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations
journal, October 2017

Building large microkinetic models with first-principles׳ accuracy at reduced computational cost
journal, January 2015

Understanding the Structural Deactivation of Ruthenium Catalysts on an Atomic Scale under both Oxidizing and Reducing Conditions
journal, December 2004

Nanoscale Origin of Mesoscale Roughening: Real-Time Tracking and Identification of Three Distinct Ruthenium Oxide Phases in Ruthenium Oxidation
journal, July 2015

Transport limitations and bistability for in situ CO oxidation at ${RuO}_{2} (110)$ : First-principles based multiscale modeling
journal, August 2010

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO ₂ (110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations
journal, November 2017

A bubbling fluidization model using kinetic theory of granular flow
journal, April 1990

Structure-Activity Correlations for the Oxidation of CO over Polycrystalline RuO ₂ Powder Derived from Steady-State and Transient Kinetic Experiments
journal, July 2005

Kinetic modelling of heterogeneous catalytic systems
journal, November 2014

Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis
journal, June 2013

Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling
journal, February 2013

Hierarchical multi-scale model reduction in the simulation of catalytic converters
journal, April 2013

Advanced coal gasifier designs using large-scale simulations
journal, July 2009

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions
journal, December 2013

Multivariate interpolation of large sets of scattered data
journal, June 1988

On the Nature of the Active State of Supported Ruthenium Catalysts Used for the Oxidation of Carbon Monoxide: Steady-State and Transient Kinetics Combined with in Situ Infrared Spectroscopy ^†
journal, September 2004

Analyzing the Case for Bifunctional Catalysis
journal, March 2016

High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia
journal, January 2010

Multiscale optimization using hybrid PDE/kMC process systems with application to thin film growth
journal, December 2005

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
journal, January 2016

A multiregion operator-splitting CFD approach for coupling microkinetic modeling with internal porous transport in heterogeneous catalytic reactors
journal, January 2016

Heterogeneous oxidation catalysis on ruthenium: bridging the pressure and materials gaps and beyond
journal, April 2008

Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO ₂ Nanoparticles under Oxidising Conditions
journal, July 2013

Assessing the reliability of calculated catalytic ammonia synthesis rates
journal, July 2014

When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies
journal, November 2012

Role of RuO ₂ (100) in surface oxidation and CO oxidation catalysis on Ru(0001)
journal, January 2016

Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111)
journal, May 2013

Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach
journal, January 2018

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling
journal, February 2016

Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics
journal, October 2014

Silicon Chemical Vapor Deposition on macro and submicron powders in a fluidized bed
journal, March 2009

Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts
journal, May 2016

Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis
journal, April 2016

Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals
journal, January 2014

Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure
journal, December 2001

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers
journal, November 2012

Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
journal, June 2015

Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps
journal, June 2016

Kinetics of carbon monoxide oxidation on single-crystal palladium, platinum, and iridium
journal, September 1988

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO ₂ (111)
journal, November 2015

Effect of multiscale model uncertainty on identification of optimal catalyst properties
journal, July 2011

Composition and structure of the ${RuO}_{2} (110)$ surface in an $O_{2}$ and CO environment: Implications for the catalytic formation of ${CO}_{2}$
journal, July 2003

In situ adaptive tabulation for the CFD simulation of heterogeneous reactors based on operator-splitting algorithm
journal, August 2016

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO ₂ (110) Studied by DFT-Based KMC Simulations
journal, December 2016

CO oxidation on ruthenium: The nature of the active catalytic surface
journal, October 2007

Reduced order modeling and dynamic optimization of multiscale PDE/kMC process systems
journal, September 2008

Kinetics of carbon monoxide oxidation over ruthenium(0001)
journal, March 1986

Oscillatory Behavior in the CO-oxidation over Bulk Ruthenium Dioxide — the Effect of the CO/O ₂ Ratio
journal, January 2011

Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics
journal, July 2017

Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
journal, May 2007

Universal transition state scaling relations for (de)hydrogenation over transition metals
journal, January 2011

Comment on “CO oxidation on ruthenium: The nature of the active catalytic surface” by D.W. Goodman, C.H.F. Peden, M.S. Chen
journal, December 2007

Reply to comment on “CO oxidation on ruthenium: The nature of the active catalytic surface” by H. Over, M. Muhler, A.P. Seitsonen
journal, December 2007

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO ₂ (110)
journal, December 2011

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model
journal, June 2016

Molecular origins of surface poisoning during CO oxidation over RuO2(110)
journal, August 2009

A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
journal, October 2011

CO oxidation over Ru(0001) at near-atmospheric pressures: From chemisorbed oxygen to RuO2
journal, April 2009

Adaptation and application of the In Situ Adaptive Tabulation (ISAT) procedure to reacting flow calculations with complex surface chemistry
journal, July 2011

Patched bimetallic surfaces are active catalysts for ammonia decomposition
journal, October 2015

The gap-tooth method in particle simulations
journal, September 2003

A multiscale scheme for modeling catalytic flow reactors
journal, January 2006

Efficient implementation of detailed surface chemistry into reactor models using mapped rate data
journal, April 2009

Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO ₂ (110) with first-principles kinetic Monte Carlo
journal, February 2011

To address surface reaction network complexity using scaling relations machine learning and DFT calculations
journal, March 2017

A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies
journal, July 2012

Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis
journal, February 2017

Multiscale modelling couples patches of non-linear wave-like simulations
journal, October 2015

Rationalizing the Relation between Adlayer Structure and Observed Kinetics in Catalysis
journal, February 2016