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

Journal Article · Fri Apr 20 00:00:00 EDT 2018 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.8b00713· OSTI ID:1436956

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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)

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.

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

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1436956

Journal Information:: ACS Catalysis, Vol. 8; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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References (82)

On the CO-Oxidation over Oxygenated Ruthenium Rosenthal, Dirk; Girgsdies, Frank; Timpe, Olaf Zeitschrift für Physikalische Chemie, Vol. 223, Issue 1-2 https://doi.org/10.1524/zpch.2009.6032	journal	January 2009
Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111) Savara, Aditya; Ludwig, Wiebke; Schauermann, Swetlana ChemPhysChem, Vol. 14, Issue 8 https://doi.org/10.1002/cphc.201300179	journal	April 2013
kmos: A lattice kinetic Monte Carlo framework Hoffmann, Max J.; Matera, Sebastian; Reuter, Karsten Computer Physics Communications, Vol. 185, Issue 7 https://doi.org/10.1016/j.cpc.2014.04.003	journal	July 2014
Error propagation in first-principles kinetic Monte Carlo simulation Döpking, Sandra; Matera, Sebastian Chemical Physics Letters, Vol. 674 https://doi.org/10.1016/j.cplett.2017.02.043	journal	April 2017
Multiscale modeling for emergent behavior, complexity, and combinatorial explosion Vlachos, Dionisios G. AIChE Journal, Vol. 58, Issue 5 https://doi.org/10.1002/aic.13803	journal	March 2012
CO oxidation over ruthenium: identification of the catalytically active phases at near-atmospheric pressures Gao, Feng; Goodman, D. Wayne Physical Chemistry Chemical Physics, Vol. 14, Issue 19 https://doi.org/10.1039/c2cp40121e	journal	January 2012
Scale-up and multiphase reaction engineering Duduković, Mp; Mills, Pl Current Opinion in Chemical Engineering, Vol. 9 https://doi.org/10.1016/j.coche.2015.08.002	journal	August 2015
First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt Bray, J. M.; Schneider, W. F. ACS Catalysis, Vol. 5, Issue 2 https://doi.org/10.1021/cs501783q	journal	January 2015
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111) Wu, C.; Schmidt, D. J.; Wolverton, C. Journal of Catalysis, Vol. 286 https://doi.org/10.1016/j.jcat.2011.10.020	journal	February 2012
Efficient interpolation of precomputed kinetic data employing reduced multivariate Hermite Splines Klingenberger, Markus; Hirsch, Ofer; Votsmeier, Martin Computers & Chemical Engineering, Vol. 98 https://doi.org/10.1016/j.compchemeng.2016.12.005	journal	March 2017
SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations Danielson, Thomas; Sutton, Jonathan E.; Hin, Céline Computer Physics Communications, Vol. 219 https://doi.org/10.1016/j.cpc.2017.05.016	journal	October 2017
Building large microkinetic models with first-principles׳ accuracy at reduced computational cost Sutton, Jonathan E.; Vlachos, Dionisios G. Chemical Engineering Science, Vol. 121 https://doi.org/10.1016/j.ces.2014.09.011	journal	January 2015
Understanding the Structural Deactivation of Ruthenium Catalysts on an Atomic Scale under both Oxidizing and Reducing Conditions Aßmann, Jens; Crihan, Daniela; Knapp, Marcus Angewandte Chemie International Edition, Vol. 44, Issue 6 https://doi.org/10.1002/anie.200461805	journal	December 2004
Nanoscale Origin of Mesoscale Roughening: Real-Time Tracking and Identification of Three Distinct Ruthenium Oxide Phases in Ruthenium Oxidation Flege, Jan Ingo; Herd, Benjamin; Goritzka, Jan ACS Nano, Vol. 9, Issue 8 https://doi.org/10.1021/acsnano.5b03393	journal	July 2015
Transport limitations and bistability for in situ CO oxidation at ${RuO}_{2} (110)$ : First-principles based multiscale modeling Matera, Sebastian; Reuter, Karsten Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.085446	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 Hess, Franziska; Sack, Christian; Langsdorf, Daniel ACS Catalysis, Vol. 7, Issue 12 https://doi.org/10.1021/acscatal.7b02838	journal	November 2017
A bubbling fluidization model using kinetic theory of granular flow Ding, Jianmin; Gidaspow, Dimitri AIChE Journal, Vol. 36, Issue 4 https://doi.org/10.1002/aic.690360404	journal	April 1990
Structure-Activity Correlations for the Oxidation of CO over Polycrystalline RuO ₂ Powder Derived from Steady-State and Transient Kinetic Experiments Narkhede, Vijay; Aßmann, Jens; Muhler, Martin Zeitschrift für Physikalische Chemie, Vol. 219, Issue 7-2005 https://doi.org/10.1524/zpch.219.7.979.67092	journal	July 2005
Kinetic modelling of heterogeneous catalytic systems Stamatakis, Michail Journal of Physics: Condensed Matter, Vol. 27, Issue 1 https://doi.org/10.1088/0953-8984/27/1/013001	journal	November 2014
Coupling CFD with detailed microkinetic modeling in heterogeneous catalysis Maestri, Matteo; Cuoci, Alberto Chemical Engineering Science, Vol. 96 https://doi.org/10.1016/j.ces.2013.03.048	journal	June 2013
Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling Schaefer, C.; Jansen, A. P. J. The Journal of Chemical Physics, Vol. 138, Issue 5 https://doi.org/10.1063/1.4789419	journal	February 2013
Hierarchical multi-scale model reduction in the simulation of catalytic converters Nien, T.; Mmbaga, J. P.; Hayes, R. E. Chemical Engineering Science, Vol. 93 https://doi.org/10.1016/j.ces.2013.01.059	journal	April 2013
Advanced coal gasifier designs using large-scale simulations Syamlal, M.; Guenther, C.; Gel, A. Journal of Physics: Conference Series, Vol. 180 https://doi.org/10.1088/1742-6596/180/1/012034	journal	July 2009
Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions Nielsen, Jens; d’Avezac, Mayeul; Hetherington, James The Journal of Chemical Physics, Vol. 139, Issue 22 https://doi.org/10.1063/1.4840395	journal	December 2013
Multivariate interpolation of large sets of scattered data Renka, Robert J. ACM Transactions on Mathematical Software, Vol. 14, Issue 2 https://doi.org/10.1145/45054.45055	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 ^† Assmann, Jens; Narkhede, Vijay; Khodeir, Lamma The Journal of Physical Chemistry B, Vol. 108, Issue 38 https://doi.org/10.1021/jp0401675	journal	September 2004
Analyzing the Case for Bifunctional Catalysis Andersen, Mie; Medford, Andrew J.; Nørskov, Jens K. Angewandte Chemie International Edition, Vol. 55, Issue 17 https://doi.org/10.1002/anie.201601049	journal	March 2016
High throughput multiscale modeling for design of experiments, catalysts, and reactors: Application to hydrogen production from ammonia Prasad, V.; Karim, A. M.; Ulissi, Z. Chemical Engineering Science, Vol. 65, Issue 1 https://doi.org/10.1016/j.ces.2009.05.054	journal	January 2010
Multiscale optimization using hybrid PDE/kMC process systems with application to thin film growth Varshney, Amit; Armaou, Antonios Chemical Engineering Science, Vol. 60, Issue 23 https://doi.org/10.1016/j.ces.2005.05.055	journal	December 2005
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis Reuter, Karsten Catalysis Letters, Vol. 146, Issue 3 https://doi.org/10.1007/s10562-015-1684-3	journal	January 2016
A multiregion operator-splitting CFD approach for coupling microkinetic modeling with internal porous transport in heterogeneous catalytic reactors Maffei, Tiziano; Gentile, Giancarlo; Rebughini, Stefano Chemical Engineering Journal, Vol. 283 https://doi.org/10.1016/j.cej.2015.08.080	journal	January 2016
Heterogeneous oxidation catalysis on ruthenium: bridging the pressure and materials gaps and beyond Assmann, J.; Narkhede, V.; Breuer, N. A. Journal of Physics: Condensed Matter, Vol. 20, Issue 18 https://doi.org/10.1088/0953-8984/20/18/184017	journal	April 2008
Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO ₂ Nanoparticles under Oxidising Conditions Wang, Tongyu; Jelic, Jelena; Rosenthal, Dirk ChemCatChem, Vol. 5, Issue 11 https://doi.org/10.1002/cctc.201300168	journal	July 2013
Assessing the reliability of calculated catalytic ammonia synthesis rates Medford, A. J.; Wellendorff, J.; Vojvodic, A. Science, Vol. 345, Issue 6193 https://doi.org/10.1126/science.1253486	journal	July 2014
When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies Matera, Sebastian; Reuter, Karsten Journal of Catalysis, Vol. 295 https://doi.org/10.1016/j.jcat.2012.08.020	journal	November 2012
Role of RuO ₂ (100) in surface oxidation and CO oxidation catalysis on Ru(0001) Flege, Jan Ingo; Lachnitt, Jan; Mazur, Daniel Physical Chemistry Chemical Physics, Vol. 18, Issue 1 https://doi.org/10.1039/C5CP05807D	journal	January 2016
Effect of local metal microstructure on adsorption on bimetallic surfaces: Atomic nitrogen on Ni/Pt(111) Guo, Wei; Vlachos, Dionisios G. The Journal of Chemical Physics, Vol. 138, Issue 17 https://doi.org/10.1063/1.4803128	journal	May 2013
Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach Döpking, Sandra; Plaisance, Craig P.; Strobusch, Daniel The Journal of Chemical Physics, Vol. 148, Issue 3 https://doi.org/10.1063/1.5004770	journal	January 2018
Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling Sutton, Jonathan E.; Guo, Wei; Katsoulakis, Markos A. Nature Chemistry, Vol. 8, Issue 4 https://doi.org/10.1038/nchem.2454	journal	February 2016
Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics Matera, Sebastian; Maestri, Matteo; Cuoci, Alberto ACS Catalysis, Vol. 4, Issue 11 https://doi.org/10.1021/cs501154e	journal	October 2014
Silicon Chemical Vapor Deposition on macro and submicron powders in a fluidized bed Cadoret, L.; Reuge, N.; Pannala, S. Powder Technology, Vol. 190, Issue 1-2 https://doi.org/10.1016/j.powtec.2008.04.083	journal	March 2009
Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts Walker, Eric; Ammal, Salai Cheettu; Terejanu, Gabriel A. The Journal of Physical Chemistry C, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpcc.6b01348	journal	May 2016
Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis Gur, Sourav; Danielson, Thomas; Xiong, Qingang Chemical Engineering Science, Vol. 144 https://doi.org/10.1016/j.ces.2016.01.037	journal	April 2016
Implications of coverage-dependent O adsorption for catalytic NO oxidation on the late transition metals Frey, Kurt; Schmidt, David J.; Wolverton, C. Catal. Sci. Technol., Vol. 4, Issue 12 https://doi.org/10.1039/C4CY00763H	journal	January 2014
Composition, structure, and stability of ${RuO}_{2} (110)$ as a function of oxygen pressure Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035406	journal	December 2001
Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers Stamatakis, Michail; Vlachos, Dionisios G. ACS Catalysis, Vol. 2, Issue 12 https://doi.org/10.1021/cs3005709	journal	November 2012
Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling Matera, S.; Blomberg, S.; Hoffmann, M. J. ACS Catalysis, Vol. 5, Issue 8 https://doi.org/10.1021/acscatal.5b00858	journal	June 2015
Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps Sutton, Jonathan E.; Vlachos, Dionisios G. Journal of Catalysis, Vol. 338 https://doi.org/10.1016/j.jcat.2016.03.013	journal	June 2016
Kinetics of carbon monoxide oxidation on single-crystal palladium, platinum, and iridium Berlowitz, Paul J.; Peden, Charles H. F.; Goodman, D. Wayne The Journal of Physical Chemistry, Vol. 92, Issue 18 https://doi.org/10.1021/j100329a030	journal	September 1988
Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO ₂ (111) Wang, Tongyu; Reuter, Karsten The Journal of Chemical Physics, Vol. 143, Issue 20 https://doi.org/10.1063/1.4936354	journal	November 2015
Effect of multiscale model uncertainty on identification of optimal catalyst properties Ulissi, Z.; Prasad, V.; Vlachos, D. G. Journal of Catalysis, Vol. 281, Issue 2 https://doi.org/10.1016/j.jcat.2011.05.019	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 ${CO}_{2}$ Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 68, Issue 4 https://doi.org/10.1103/PhysRevB.68.045407	journal	July 2003
In situ adaptive tabulation for the CFD simulation of heterogeneous reactors based on operator-splitting algorithm Bracconi, Mauro; Maestri, Matteo; Cuoci, Alberto AIChE Journal, Vol. 63, Issue 1 https://doi.org/10.1002/aic.15441	journal	August 2016
Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO ₂ (110) Studied by DFT-Based KMC Simulations Hess, Franziska; Over, Herbert ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b02575	journal	December 2016
CO oxidation on ruthenium: The nature of the active catalytic surface Goodman, D. W.; Peden, C. H. F.; Chen, M. S. Surface Science, Vol. 601, Issue 19 https://doi.org/10.1016/j.susc.2007.08.003	journal	October 2007
Reduced order modeling and dynamic optimization of multiscale PDE/kMC process systems Varshney, Amit; Armaou, Antonios Computers & Chemical Engineering, Vol. 32, Issue 9 https://doi.org/10.1016/j.compchemeng.2008.03.004	journal	September 2008
Kinetics of carbon monoxide oxidation over ruthenium(0001) Peden, Charles H. F.; Goodman, D. Wayne The Journal of Physical Chemistry, Vol. 90, Issue 7 https://doi.org/10.1021/j100398a031	journal	March 1986
Oscillatory Behavior in the CO-oxidation over Bulk Ruthenium Dioxide — the Effect of the CO/O ₂ Ratio Rosenthal, Dirk; Girgsdies, Frank; Timpe, Olaf Zeitschrift für Physikalische Chemie, Vol. 225, Issue 1 https://doi.org/10.1524/zpch.2011.5515	journal	January 2011
Beyond mean-field approximations for accurate and computationally efficient models of on-lattice chemical kinetics Pineda, M.; Stamatakis, M. The Journal of Chemical Physics, Vol. 147, Issue 2 https://doi.org/10.1063/1.4991690	journal	July 2017
Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? Temel, Burcin; Meskine, Hakim; Reuter, Karsten The Journal of Chemical Physics, Vol. 126, Issue 20 https://doi.org/10.1063/1.2741556	journal	May 2007
Universal transition state scaling relations for (de)hydrogenation over transition metals Wang, S.; Petzold, V.; Tripkovic, V. Physical Chemistry Chemical Physics, Vol. 13, Issue 46 https://doi.org/10.1039/c1cp20547a	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 Over, H.; Muhler, M.; Seitsonen, A. P. Surface Science, Vol. 601, Issue 23 https://doi.org/10.1016/j.susc.2007.09.041	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 Goodman, D. W.; Peden, C. H. F.; Chen, M. S. Surface Science, Vol. 601, Issue 23 https://doi.org/10.1016/j.susc.2007.09.042	journal	December 2007
Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO ₂ (110) Farkas, A.; Hess, F.; Over, H. The Journal of Physical Chemistry C, Vol. 116, Issue 1 https://doi.org/10.1021/jp204703p	journal	December 2011
Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model Gelß, Patrick; Matera, Sebastian; Schütte, Christof Journal of Computational Physics, Vol. 314 https://doi.org/10.1016/j.jcp.2016.03.025	journal	June 2016
Molecular origins of surface poisoning during CO oxidation over RuO2(110) Wang, Hangyao; Schneider, William F. Surface Science, Vol. 603, Issue 16 https://doi.org/10.1016/j.susc.2009.06.013	journal	August 2009
A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior Salciccioli, M.; Stamatakis, M.; Caratzoulas, S. Chemical Engineering Science, Vol. 66, Issue 19 https://doi.org/10.1016/j.ces.2011.05.050	journal	October 2011
CO oxidation over Ru(0001) at near-atmospheric pressures: From chemisorbed oxygen to RuO2 Gao, Feng; Wang, Yilin; Cai, Yun Surface Science, Vol. 603, Issue 8 https://doi.org/10.1016/j.susc.2009.02.037	journal	April 2009
Adaptation and application of the In Situ Adaptive Tabulation (ISAT) procedure to reacting flow calculations with complex surface chemistry Kumar, Ankan; Mazumder, Sandip Computers & Chemical Engineering, Vol. 35, Issue 7 https://doi.org/10.1016/j.compchemeng.2010.10.005	journal	July 2011
Patched bimetallic surfaces are active catalysts for ammonia decomposition Guo, Wei; Vlachos, Dionisios G. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9619	journal	October 2015
The gap-tooth method in particle simulations Gear, C. William; Li, Ju; Kevrekidis, Ioannis G. Physics Letters A, Vol. 316, Issue 3-4 https://doi.org/10.1016/j.physleta.2003.07.004	journal	September 2003
A multiscale scheme for modeling catalytic flow reactors Majumder, Debarshi; Broadbelt, Linda J. AIChE Journal, Vol. 52, Issue 12 https://doi.org/10.1002/aic.11030	journal	January 2006
Efficient implementation of detailed surface chemistry into reactor models using mapped rate data Votsmeier, Martin Chemical Engineering Science, Vol. 64, Issue 7 https://doi.org/10.1016/j.ces.2008.12.006	journal	April 2009
Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO ₂ (110) with first-principles kinetic Monte Carlo Matera, Sebastian; Meskine, Hakim; Reuter, Karsten The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553258	journal	February 2011
To address surface reaction network complexity using scaling relations machine learning and DFT calculations Ulissi, Zachary W.; Medford, Andrew J.; Bligaard, Thomas Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14621	journal	March 2017
A Theoretical and Computational Analysis of Linear Free Energy Relations for the Estimation of Activation Energies Sutton, Jonathan E.; Vlachos, Dionisios G. ACS Catalysis, Vol. 2, Issue 8 https://doi.org/10.1021/cs3003269	journal	July 2012
Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis Gur, Sourav; Frantziskonis, George N.; Pannala, Sreekanth Industrial & Engineering Chemistry Research, Vol. 56, Issue 9 https://doi.org/10.1021/acs.iecr.6b04407	journal	February 2017
Multiscale modelling couples patches of non-linear wave-like simulations Cao, Meng; Roberts, A. J. IMA Journal of Applied Mathematics, Vol. 81, Issue 2 https://doi.org/10.1093/imamat/hxv034	journal	October 2015
Rationalizing the Relation between Adlayer Structure and Observed Kinetics in Catalysis Stamatakis, Michail; Piccinin, Simone ACS Catalysis, Vol. 6, Issue 3 https://doi.org/10.1021/acscatal.5b02876	journal	February 2016
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 Prats, Hèctor; Gamallo, Pablo; Illas, Francesc Journal of Catalysis, Vol. 342 https://doi.org/10.1016/j.jcat.2016.07.013	journal	October 2016
Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions Lorenzi, Juan M.; Stecher, Thomas; Reuter, Karsten The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4997286	journal	October 2017
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces Mallikarjun Sharada, Shaama; Bligaard, Thomas; Luntz, Alan C. The Journal of Physical Chemistry C, Vol. 121, Issue 36 https://doi.org/10.1021/acs.jpcc.7b05677	journal	September 2017

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2

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