Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage

Streibel, Verena; Aljama, Hassan A.; Yang, An-Chih; Choksi, Tej S.; Sánchez-Carrera, Roel S.; Schäfer, Ansgar; Li, Yuejin; Cargnello, Matteo; Abild-Pedersen, Frank

doi:10.1021/acscatal.1c03699

Title: Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage

Journal Article · 18 January 2022 · ACS Catalysis

DOI: https://doi.org/10.1021/acscatal.1c03699 · OSTI ID:1857017

^[1]; Aljama, Hassan A. ^[1]; Yang, An-Chih ^[2];

^[1]; Sánchez-Carrera, Roel S. ^[3]; Schäfer, Ansgar ^[4]; Li, Yuejin ^[5];

^[2];

^[6]

Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States, SLAC National Accelerator Laboratory, SUNCAT Center for Interface Science and Catalysis, 2575 Sand Hill Road, Menlo Park, California 94025, United States
Department of Chemical Engineering, Stanford University, 443 Via Ortega, Stanford, California 94305, United States
BASF Corporation, 540 White Plains Road, Tarrytown, New York 10591, United States
BASF SE, Quantum Chemistry, Carl-Bosch-Straße 38, 67056 Ludwigshafen, Germany
BASF Corporation, Environmental Catalysis R&D and Application, 25 Middlesex-Essex Turnpike, Iselin, New Jersey 08830, United States
SLAC National Accelerator Laboratory, SUNCAT Center for Interface Science and Catalysis, 2575 Sand Hill Road, Menlo Park, California 94025, United States

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI ID:: 1857017

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 3 Vol. 12; ISSN 2155-5435

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (70)

The Mechanism of CO and CO ₂ Hydrogenation to Methanol over Cu-Based Catalysts Studt, Felix; Behrens, Malte; Kunkes, Edward L. ChemCatChem, Vol. 7, Issue 7 https://doi.org/10.1002/cctc.201500123	journal	March 2015
Alkene and Arene Combustion on Pd(111) Harris, Tracy D.; Madix, Robert J. Journal of Catalysis, Vol. 178, Issue 2 https://doi.org/10.1006/jcat.1998.2158	journal	September 1998
Hydrocarbon combustion at high oxygen coverage on palladium: a model study on Pd(100) Guo, Xing-Cai; Madix, Robert J. Catalysis Letters, Vol. 39, Issue 1-2 https://doi.org/10.1007/BF00813722	journal	March 1996
Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics Reuter, K.; Scheffler, M. Applied Physics A, Vol. 78, Issue 6 https://doi.org/10.1007/s00339-003-2433-9	journal	March 2004
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends Medford, Andrew J.; Shi, Chuan; Hoffmann, Max J. Catalysis Letters, Vol. 145, Issue 3 https://doi.org/10.1007/s10562-015-1495-6	journal	February 2015
On the Structure Sensitivity of Direct NO Decomposition over Low-Index Transition Metal Facets Falsig, Hanne; Shen, Juan; Khan, Tuhin Suvra Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0164-5	journal	October 2013
CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ ( 5 × 5 ) R 27 ∘ : First-Principles Kinetic Phase Diagrams and Bistability Conditions Hoffmann, Max J.; Reuter, Karsten Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0172-5	journal	October 2013
The oxidation of CO and hydrocarbons over noble metal catalysts Yao, Y. Journal of Catalysis, Vol. 87, Issue 1 https://doi.org/10.1016/0021-9517(84)90178-7	journal	May 1984
Propane and propene oxidation over platinum and palladium on alumina: Effects of chloride and water Marécot, P.; Fakche, A.; Kellali, B. Applied Catalysis B: Environmental, Vol. 3, Issue 4 https://doi.org/10.1016/0926-3373(94)00003-4	journal	May 1994
Regularities in catalytic properties of metal oxides in propylene oxidation Morooka, Y.; Ozaki, A. Journal of Catalysis, Vol. 5, Issue 1 https://doi.org/10.1016/S0021-9517(66)80131-8	journal	February 1966
Origin of vinylic CH bond activation in the combustion of alkenes on palladium: an HREELS study of propene on Pd(100)-p(2 × 2)-O Guo, Xing-Cai; Madix, Robert J. Surface Science, Vol. 391, Issue 1-3 https://doi.org/10.1016/S0039-6028(97)00574-8	journal	November 1997
Propylene deep oxidation on the Pt(111) surface: temperature programmed studies over extended coverage ranges Gabelnick, Aaron M.; Gland, John L. Surface Science, Vol. 440, Issue 3 https://doi.org/10.1016/S0039-6028(99)00684-6	journal	October 1999
Critical role of water in the direct oxidation of CO and hydrocarbons in diesel exhaust after treatment catalysis Caporali, Roberto; Chansai, Sarayute; Burch, Robbie Applied Catalysis B: Environmental, Vol. 147 https://doi.org/10.1016/j.apcatb.2013.10.004	journal	April 2014
Design considerations for low-temperature hydrocarbon oxidation reactions on Pd based catalysts Xiong, Haifeng; Wiebenga, Michelle H.; Carrillo, Cristihan Applied Catalysis B: Environmental, Vol. 236 https://doi.org/10.1016/j.apcatb.2018.05.049	journal	November 2018
Evaluating the benefits of kinetic Monte Carlo and microkinetic modeling for catalyst design studies in the presence of lateral interactions Li, Xiao; Grabow, Lars C. Catalysis Today, Vol. 387 https://doi.org/10.1016/j.cattod.2021.03.010	journal	March 2022
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
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
Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms Gao, Connie W.; Allen, Joshua W.; Green, William H. Computer Physics Communications, Vol. 203 https://doi.org/10.1016/j.cpc.2016.02.013	journal	June 2016
The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis Bligaard, T.; Nørskov, J. K.; Dahl, S. Journal of Catalysis, Vol. 224, Issue 1 https://doi.org/10.1016/j.jcat.2004.02.034	journal	May 2004
On the effect of coverage-dependent adsorbate–adsorbate interactions for CO methanation on transition metal surfaces Lausche, Adam C.; Medford, Andrew J.; Khan, Tuhin Suvra Journal of Catalysis, Vol. 307 https://doi.org/10.1016/j.jcat.2013.08.002	journal	November 2013
Methanol-to-hydrocarbons conversion: The alkene methylation pathway Brogaard, Rasmus Y.; Henry, Reynald; Schuurman, Yves Journal of Catalysis, Vol. 314 https://doi.org/10.1016/j.jcat.2014.04.006	journal	May 2014
Degree of rate control approach to computational catalyst screening Wolcott, Christopher A.; Medford, Andrew J.; Studt, Felix Journal of Catalysis, Vol. 330 https://doi.org/10.1016/j.jcat.2015.07.015	journal	October 2015
Theoretical insights into dehydrogenative chemisorption of alkylaromatics on Pt(1 0 0) and Ni(1 0 0) Alghamdi, Amani O.; Jedidi, Abdesslem; Aziz, Saadullah G. Journal of Catalysis, Vol. 363 https://doi.org/10.1016/j.jcat.2018.04.017	journal	July 2018
Insights and comparison of structure–property relationships in propane and propene catalytic combustion on Pd- and Pt-based catalysts Yang, An-Chih; Streibel, Verena; Choksi, Tej S. Journal of Catalysis, Vol. 401 https://doi.org/10.1016/j.jcat.2021.06.018	journal	September 2021
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals Wellendorff, Jess; Silbaugh, Trent L.; Garcia-Pintos, Delfina Surface Science, Vol. 640 https://doi.org/10.1016/j.susc.2015.03.023	journal	October 2015
Microkinetic Modeling: A Tool for Rational Catalyst Design Motagamwala, Ali Hussain; Dumesic, James A. Chemical Reviews, Vol. 121, Issue 2 https://doi.org/10.1021/acs.chemrev.0c00394	journal	November 2020
In Situ NAP-XPS and Mass Spectrometry Study of the Oxidation of Propylene over Palladium Kaichev, Vasily V.; Saraev, Andrey A.; Matveev, Andrey V. The Journal of Physical Chemistry C, Vol. 122, Issue 8 https://doi.org/10.1021/acs.jpcc.7b11129	journal	February 2018
Theoretical Investigation of Methane Oxidation on Pd(111) and Other Metallic Surfaces Yoo, Jong Suk; Schumann, Julia; Studt, Felix The Journal of Physical Chemistry C, Vol. 122, Issue 28 https://doi.org/10.1021/acs.jpcc.8b02142	journal	June 2018
DFT Mechanistic Study on the Complete Oxidation of Ethylene by the Silica-Supported Pt Catalyst: C═C Activation via the Ethylene Dioxide Intermediate Miyazaki, Ray; Nakatani, Naoki; Levchenko, Sergey V. The Journal of Physical Chemistry C, Vol. 123, Issue 20 https://doi.org/10.1021/acs.jpcc.9b00158	journal	May 2019
Beyond the Reverse Horiuti–Polanyi Mechanism in Propane Dehydrogenation over Pt Catalysts Xiao, Ling; Shan, Yu-Ling; Sui, Zhi-Jun ACS Catalysis, Vol. 10, Issue 24 https://doi.org/10.1021/acscatal.0c03381	journal	December 2020
Identification of a Selectivity Descriptor for Propane Dehydrogenation through Density Functional and Microkinetic Analysis on Pure Pd and Pd Alloys Seemakurthi, Ranga Rohit; Canning, Griffin; Wu, Zhenwei ACS Catalysis, Vol. 11, Issue 15 https://doi.org/10.1021/acscatal.1c01916	journal	July 2021
Unexpected C–C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications Wang, Hai-Feng; Wang, Dong; Liu, Xiaohui ACS Catalysis, Vol. 6, Issue 8 https://doi.org/10.1021/acscatal.6b00764	journal	July 2016
Partial Oxidation of Methanol on MoO ₃ (010): A DFT and Microkinetic Study Choksi, Tej; Greeley, Jeffrey ACS Catalysis, Vol. 6, Issue 11 https://doi.org/10.1021/acscatal.6b01633	journal	September 2016
First-Principles Microkinetic Modeling of Methane Oxidation over Pd(100) and Pd(111) Jørgensen, Mikkel; Grönbeck, Henrik ACS Catalysis, Vol. 6, Issue 10 https://doi.org/10.1021/acscatal.6b01752	journal	September 2016
The Degree of Rate Control: A Powerful Tool for Catalysis Research Campbell, Charles T. ACS Catalysis, Vol. 7, Issue 4 https://doi.org/10.1021/acscatal.7b00115	journal	March 2017
Systematic Structure–Property Relationship Studies in Palladium-Catalyzed Methane Complete Combustion Willis, Joshua J.; Gallo, Alessandro; Sokaras, Dimosthenis ACS Catalysis, Vol. 7, Issue 11 https://doi.org/10.1021/acscatal.7b02414	journal	October 2017
Microkinetic Model of Propylene Oligomerization on Brønsted Acidic Zeolites at Low Conversion Vernuccio, Sergio; Bickel, Elizabeth E.; Gounder, Rajamani ACS Catalysis, Vol. 9, Issue 10 https://doi.org/10.1021/acscatal.9b02066	journal	August 2019
Reaction Mechanism of Vapor-Phase Formic Acid Decomposition over Platinum Catalysts: DFT, Reaction Kinetics Experiments, and Microkinetic Modeling Bhandari, Saurabh; Rangarajan, Srinivas; Maravelias, Christos T. ACS Catalysis, Vol. 10, Issue 7 https://doi.org/10.1021/acscatal.9b05424	journal	March 2020
XPS study on surface and bulk palladium oxide, its thermal stability, and a comparison with other noble metal oxides Peuckert, Marcell The Journal of Physical Chemistry, Vol. 89, Issue 12 https://doi.org/10.1021/j100258a012	journal	June 1985
Oxygen-Activated Combustion of Alkenes on the Pd(100) Surface Guo, Xing-Cai; Madix, Robert J. Journal of the American Chemical Society, Vol. 117, Issue 20 https://doi.org/10.1021/ja00125a013	journal	May 1995
In Situ Spectroscopic Study of the Oxidation and Reduction of Pd(111) Ketteler, Guido; Ogletree, D. Frank; Bluhm, Hendrik Journal of the American Chemical Society, Vol. 127, Issue 51 https://doi.org/10.1021/ja055754y	journal	December 2005
Colloidal Platinum–Copper Nanocrystal Alloy Catalysts Surpass Platinum in Low-Temperature Propene Combustion Tahsini, Nadia; Yang, An-Chih; Streibel, Verena Journal of the American Chemical Society, Vol. 144, Issue 4 https://doi.org/10.1021/jacs.1c10248	journal	January 2022
Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling Bossche, Maxime Van den; Grönbeck, Henrik Journal of the American Chemical Society, Vol. 137, Issue 37 https://doi.org/10.1021/jacs.5b06069	journal	September 2015
Intrinsic Selectivity and Structure Sensitivity of Rhodium Catalysts for C ₂₊ Oxygenate Production Yang, Nuoya; Medford, Andrew J.; Liu, Xinyan Journal of the American Chemical Society, Vol. 138, Issue 11 https://doi.org/10.1021/jacs.5b12087	journal	March 2016
Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study Liu, Bin; Greeley, Jeffrey The Journal of Physical Chemistry C, Vol. 115, Issue 40 https://doi.org/10.1021/jp202923w	journal	September 2011
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
Controlling the catalytic bond-breaking selectivity of Ni surfaces by step blocking Vang, Ronnie T.; Honkala, Karoliina; Dahl, Søren Nature Materials, Vol. 4, Issue 2 https://doi.org/10.1038/nmat1311	journal	January 2005
Catalysis-Hub.org, an open electronic structure database for surface reactions Winther, Kirsten T.; Hoffmann, Max J.; Boes, Jacob R. Scientific Data, Vol. 6, Issue 1 https://doi.org/10.1038/s41597-019-0081-y	journal	May 2019
Current state of the art and future needs for automotive exhaust catalysis Lambert, Christine K. Nature Catalysis, Vol. 2, Issue 7 https://doi.org/10.1038/s41929-019-0303-x	journal	July 2019
Gasoline automobile catalysis and its historical journey to cleaner air Farrauto, Robert J.; Deeba, Michel; Alerasool, Saeed Nature Catalysis, Vol. 2, Issue 7 https://doi.org/10.1038/s41929-019-0312-9	journal	July 2019
Identifying systematic DFT errors in catalytic reactions Christensen, Rune; Hansen, Heine A.; Vegge, Tejs Catalysis Science & Technology, Vol. 5, Issue 11 https://doi.org/10.1039/C5CY01332A	journal	January 2015
Prediction of morphological changes of catalyst materials under reaction conditions by combined ab initio thermodynamics and microkinetic modelling Cheula, Raffaele; Soon, Aloysius; Maestri, Matteo Catalysis Science & Technology, Vol. 8, Issue 14 https://doi.org/10.1039/C8CY00583D	journal	January 2018
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Including lateral interactions into microkinetic models of catalytic reactions Hellman, A.; Honkala, K. The Journal of Chemical Physics, Vol. 127, Issue 19 https://doi.org/10.1063/1.2790885	journal	November 2007
Improved initial guess for minimum energy path calculations Smidstrup, Søren; Pedersen, Andreas; Stokbro, Kurt The Journal of Chemical Physics, Vol. 140, Issue 21 https://doi.org/10.1063/1.4878664	journal	June 2014
Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo Andersen, Mie; Plaisance, Craig P.; Reuter, Karsten The Journal of Chemical Physics, Vol. 147, Issue 15 https://doi.org/10.1063/1.4989511	journal	October 2017
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
Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights Yang, An-Chih; Choksi, Tej; Streibel, Verena Proceedings of the National Academy of Sciences, Vol. 117, Issue 26 https://doi.org/10.1073/pnas.2002342117	journal	June 2020
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
The atomic simulation environment—a Python library for working with atoms Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob Journal of Physics: Condensed Matter, Vol. 29, Issue 27 https://doi.org/10.1088/1361-648X/aa680e	journal	June 2017
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
Dipole correction for surface supercell calculations Bengtsson, Lennart Physical Review B, Vol. 59, Issue 19 https://doi.org/10.1103/PhysRevB.59.12301	journal	May 1999
CO oxidation at Pd ( 100 ) : A first-principles constrained thermodynamics study Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 75, Issue 20 https://doi.org/10.1103/PhysRevB.75.205433	journal	May 2007
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model Garrido Torres, José A.; Jennings, Paul C.; Hansen, Martin H. Physical Review Letters, Vol. 122, Issue 15 https://doi.org/10.1103/PhysRevLett.122.156001	journal	April 2019
First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions Reuter, Karsten; Scheffler, Matthias Physical Review Letters, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevLett.90.046103	journal	January 2003
First-Principles Statistical Mechanics Study of the Stability of a Subnanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100) Rogal, Jutta; Reuter, Karsten; Scheffler, Matthias Physical Review Letters, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevLett.98.046101	journal	January 2007
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
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

Similar Records

A Microkinetic Model of Calcite Step Growth

Journal Article · 2016 · Angewandte Chemie International Edition · OSTI ID:1526979

Andersson, M P.; Dobberschutz, S; Sand, Karina K.; +3 more

A Microkinetic Model of Calcite Step Growth

Journal Article · 2016 · Angewandte Chemie · OSTI ID:1401701

Andersson, M. P.; Dobberschütz, S.; Sand, K. K.; +3 more

A Microkinetic Model of Calcite Step Growth

Journal Article · 2016 · Angewandte Chemie (International Edition) · OSTI ID:1401464

Andersson, M. P.; Dobberschütz, S.; Sand, K. K.; +3 more

Title: Microkinetic Modeling of Propene Combustion on a Stepped, Metallic Palladium Surface and the Importance of Oxygen Coverage

Citation Formats

References (70)

Similar Records

Related Subjects