Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO 2 Hydrogenation on Ni(111)

Kreitz, Bjarne; Sargsyan, Khachik; Blöndal, Katrín; Mazeau, Emily J.; West, Richard H.; Wehinger, Gregor D.; Turek, Thomas; Goldsmith, C. Franklin

doi:10.1021/jacsau.1c00276

Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO ₂ Hydrogenation on Ni(111)

Journal Article · Mon Aug 16 00:00:00 EDT 2021 · JACS Au

DOI:https://doi.org/10.1021/jacsau.1c00276· OSTI ID:1813644

^[1]; Sargsyan, Khachik ^[2]; ^[3]; ^[4]; ^[4]; ^[5]; ^[5]; ^[3]

Institute of Chemical and Electrochemical Process Engineering, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany, School of Engineering, Brown University, Providence, Rhode Island 02912, United States
Sandia National Laboratories, Livermore, California 94550, United States
School of Engineering, Brown University, Providence, Rhode Island 02912, United States
Department of Chemical Engineering, Northeastern University, Boston, Massachusetts 02115, United States
Institute of Chemical and Electrochemical Process Engineering, Clausthal University of Technology, Clausthal-Zellerfeld 38678, Germany

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Research Organization:: Brown Univ., Providence, RI (United States); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: German Research Foundation (DFG); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003525

OSTI ID:: 1813644

Alternate ID(s):: OSTI ID: 1827883
OSTI ID: 1829029
OSTI ID: 1877138

Report Number(s):: SAND2022-8642J

Journal Information:: JACS Au, Journal Name: JACS Au Journal Issue: 10 Vol. 1; ISSN 2691-3704

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (107)

Discerning complex reaction networks using automated generators Vernuccio, Sergio; Broadbelt, Linda J. AIChE Journal, Vol. 65, Issue 8 https://doi.org/10.1002/aic.16663	journal	June 2019
DFT Investigation on the Competition of the Water-Gas Shift Reaction Versus Methanation on Clean and Potassium-Modified Nickel(1 1 1) Surfaces Zhou, Mingxia; Liu, Bin ChemCatChem, Vol. 7, Issue 23 https://doi.org/10.1002/cctc.201500547	journal	November 2015
Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions Kalz, Kai F.; Kraehnert, Ralph; Dvoyashkin, Muslim ChemCatChem, Vol. 9, Issue 1 https://doi.org/10.1002/cctc.201600996	journal	November 2016
Measuring Adsorption Capacity of Supported Catalysts with a Novel Quasi‐Continuous Pulse Chemisorption Method Friedland, Jens; Kreitz, Bjarne; Grimm, Heiner ChemCatChem, Vol. 12, Issue 17 https://doi.org/10.1002/cctc.202000278	journal	July 2020
Modeling the Dynamic Power‐to‐Gas Process: Coupling Electrolysis with CO ₂ Methanation Kreitz, Bjarne; Brauns, Jörn; Wehinger, Gregor D. Chemie Ingenieur Technik, Vol. 92, Issue 12 https://doi.org/10.1002/cite.202000019	journal	August 2020
A theoretical study of the reverse water‐gas shift reaction on Ni(111) and Ni(311) surfaces Zhang, Min; Zijlstra, Bart; Filot, Ivo A. W. The Canadian Journal of Chemical Engineering, Vol. 98, Issue 3 https://doi.org/10.1002/cjce.23655	journal	November 2019
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Uncertainty analysis of correlated parameters in automated reaction mechanism generation Gao, Connie W.; Liu, Mengjie; Green, William H. International Journal of Chemical Kinetics, Vol. 52, Issue 4 https://doi.org/10.1002/kin.21348	journal	February 2020
Finding the Rate-Determining Step in a Mechanism Campbell, Charles T. Journal of Catalysis, Vol. 204, Issue 2 https://doi.org/10.1006/jcat.2001.3396	journal	December 2001
Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions Wang, Shengguang; Temel, Burcin; Shen, Juan Catalysis Letters, Vol. 141, Issue 3 https://doi.org/10.1007/s10562-010-0477-y	journal	November 2010
Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals Grabow, Lars C.; Hvolbæk, Britt; Nørskov, Jens K. Topics in Catalysis, Vol. 53, Issue 5-6 https://doi.org/10.1007/s11244-010-9455-2	journal	February 2010
Estimating the Thermochemistry of Adsorbates Based Upon Gas-Phase Properties Goldsmith, C. Franklin Topics in Catalysis, Vol. 55, Issue 5-6 https://doi.org/10.1007/s11244-012-9805-3	journal	April 2012
Activity and Selectivity Trends in Synthesis Gas Conversion to Higher Alcohols Medford, Andrew J.; Lausche, Adam C.; Abild-Pedersen, Frank Topics in Catalysis, Vol. 57, Issue 1-4 https://doi.org/10.1007/s11244-013-0169-0	journal	October 2013
On the distribution of points in a cube and the approximate evaluation of integrals Sobol', I. M. USSR Computational Mathematics and Mathematical Physics, Vol. 7, Issue 4 https://doi.org/10.1016/0041-5553(67)90144-9	journal	January 1967
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
On the interaction of CO2 with Ni-Al catalysts Ewald, Stefan; Hinrichsen, Olaf Applied Catalysis A: General, Vol. 580 https://doi.org/10.1016/j.apcata.2019.04.005	journal	June 2019
Identification and analysis of synthesis routes in complex catalytic reaction networks for biomass upgrading Rangarajan, Srinivas; Bhan, Aditya; Daoutidis, Prodromos Applied Catalysis B: Environmental, Vol. 145 https://doi.org/10.1016/j.apcatb.2013.01.030	journal	February 2014
Highly active Ni-promoted mesostructured silica nanoparticles for CO2 methanation Aziz, M. A. A.; Jalil, A. A.; Triwahyono, S. Applied Catalysis B: Environmental, Vol. 147 https://doi.org/10.1016/j.apcatb.2013.09.015	journal	April 2014
On the kinetics of the methanation of carbon dioxide on coprecipitated NiAl(O) Koschany, Franz; Schlereth, David; Hinrichsen, Olaf Applied Catalysis B: Environmental, Vol. 181 https://doi.org/10.1016/j.apcatb.2015.07.026	journal	February 2016
Is the CO2 methanation on highly loaded Ni-Al2O3 catalysts really structure-sensitive? Beierlein, Dennis; Häussermann, Dorothea; Pfeifer, Mirko Applied Catalysis B: Environmental, Vol. 247 https://doi.org/10.1016/j.apcatb.2018.12.064	journal	June 2019
Insights into the mechanisms of CO2 methanation on Ni(111) surfaces by density functional theory Ren, Jun; Guo, Hailong; Yang, Jinzhou Applied Surface Science, Vol. 351 https://doi.org/10.1016/j.apsusc.2015.05.173	journal	October 2015
Insight into the reaction route of CO2 methanation: Promotion effect of medium basic sites Pan, Qiushi; Peng, Jiaxi; Sun, Tianjun Catalysis Communications, Vol. 45 https://doi.org/10.1016/j.catcom.2013.10.034	journal	February 2014
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
Dynamic simulation of the CO2 methanation in a micro-structured fixed-bed reactor Kreitz, Bjarne; Wehinger, Gregor D.; Turek, Thomas Chemical Engineering Science, Vol. 195 https://doi.org/10.1016/j.ces.2018.09.053	journal	February 2019
Uncertainty quantification of reaction mechanisms accounting for correlations introduced by rate rules and fitted Arrhenius parameters Prager, Jens; Najm, Habib N.; Sargsyan, Khachik Combustion and Flame, Vol. 160, Issue 9 https://doi.org/10.1016/j.combustflame.2013.01.008	journal	September 2013
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
High-loaded nickel–alumina catalyst for direct CO2 hydrogenation into synthetic natural gas (SNG) Abelló, Sònia; Berrueco, César; Montané, Daniel Fuel, Vol. 113 https://doi.org/10.1016/j.fuel.2013.06.012	journal	November 2013
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
Toward computational screening in heterogeneous catalysis: Pareto-optimal methanation catalysts Andersson, M.; Bligaard, T.; Kustov, A. Journal of Catalysis, Vol. 239, Issue 2 https://doi.org/10.1016/j.jcat.2006.02.016	journal	April 2006
Structure sensitivity of the methanation reaction: H2-induced CO dissociation on nickel surfaces Andersson, M. P.; Abild-Pedersen, F.; Remediakis, I. N. Journal of Catalysis, Vol. 255, Issue 1 https://doi.org/10.1016/j.jcat.2007.12.016	journal	April 2008
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
CO hydrogenation to methanol on Cu–Ni catalysts: Theory and experiment Studt, Felix; Abild-Pedersen, Frank; Wu, Qiongxiao Journal of Catalysis, Vol. 293 https://doi.org/10.1016/j.jcat.2012.06.004	journal	September 2012
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
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis Medford, Andrew J.; Vojvodic, Aleksandra; Hummelshøj, Jens S. Journal of Catalysis, Vol. 328 https://doi.org/10.1016/j.jcat.2014.12.033	journal	August 2015
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
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
The degree of rate control of catalyst-bound intermediates in catalytic reaction mechanisms: Relationship to site coverage Mao, Zhongtian; Campbell, Charles T. Journal of Catalysis, Vol. 381 https://doi.org/10.1016/j.jcat.2019.09.044	journal	January 2020
Effects of water on the kinetics of acetone hydrogenation over Pt and Ru catalysts Demir, Benginur; Kropp, Thomas; Gilcher, Elise B. Journal of Catalysis https://doi.org/10.1016/j.jcat.2021.03.013	journal	March 2021
Combustion kinetic model uncertainty quantification, propagation and minimization Wang, Hai; Sheen, David A. Progress in Energy and Combustion Science, Vol. 47 https://doi.org/10.1016/j.pecs.2014.10.002	journal	April 2015
Renewable Power-to-Gas: A technological and economic review Götz, Manuel; Lefebvre, Jonathan; Mörs, Friedemann Renewable Energy, Vol. 85 https://doi.org/10.1016/j.renene.2015.07.066	journal	January 2016
Polynomial chaos expansion for sensitivity analysis Crestaux, Thierry; Le Maıˆtre, Olivier; Martinez, Jean-Marc Reliability Engineering & System Safety, Vol. 94, Issue 7 https://doi.org/10.1016/j.ress.2008.10.008	journal	July 2009
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
Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis Bhandari, Saurabh; Rangarajan, Srinivas; Mavrikakis, Manos Accounts of Chemical Research, Vol. 53, Issue 9 https://doi.org/10.1021/acs.accounts.0c00340	journal	September 2020
Ab Initio Calculations for Molecule–Surface Interactions with Chemical Accuracy Sauer, Joachim Accounts of Chemical Research, Vol. 52, Issue 12 https://doi.org/10.1021/acs.accounts.9b00506	journal	November 2019
Reaction Kinetics of CO and CO ₂ Methanation over Nickel Schmider, Daniel; Maier, Lubow; Deutschmann, Olaf Industrial & Engineering Chemistry Research, Vol. 60, Issue 16 https://doi.org/10.1021/acs.iecr.1c00389	journal	April 2021
Microkinetic Modeling and Reduced Rate Expression of the Water–Gas Shift Reaction on Nickel de Carvalho, Thiago P.; Catapan, Rafael C.; Oliveira, Amir A. M. Industrial & Engineering Chemistry Research, Vol. 57, Issue 31 https://doi.org/10.1021/acs.iecr.8b01957	journal	July 2018
Computer-Generated Kinetics for Coupled Heterogeneous/Homogeneous Systems: A Case Study in Catalytic Combustion of Methane on Platinum Blondal, Katrin; Jelic, Jelena; Mazeau, Emily Industrial & Engineering Chemistry Research, Vol. 58, Issue 38 https://doi.org/10.1021/acs.iecr.9b01464	journal	August 2019
Dynamic Carbon Dioxide Methanation in a Wall-Cooled Fixed Bed Reactor: Comparative Evaluation of Reactor Models Fischer, Konrad L.; Langer, Moritz R.; Freund, Hannsjörg Industrial & Engineering Chemistry Research, Vol. 58, Issue 42 https://doi.org/10.1021/acs.iecr.9b02863	journal	September 2019
Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation Liu, Mengjie; Grinberg Dana, Alon; Johnson, Matthew S. Journal of Chemical Information and Modeling, Vol. 61, Issue 6 https://doi.org/10.1021/acs.jcim.0c01480	journal	May 2021
Microkinetic Modeling of the CO ₂ Desorption from Supported Multifaceted Ni Catalysts Kreitz, Bjarne; Wehinger, Gregor D.; Goldsmith, C. Franklin The Journal of Physical Chemistry C, Vol. 125, Issue 5 https://doi.org/10.1021/acs.jpcc.0c09985	journal	February 2021
Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis Goldsmith, C. Franklin; West, Richard H. The Journal of Physical Chemistry C, Vol. 121, Issue 18 https://doi.org/10.1021/acs.jpcc.7b02133	journal	May 2017
Propagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane Wang, Baochuan; Chen, Shuyue; Zhang, Jiaming The Journal of Physical Chemistry C, Vol. 123, Issue 50 https://doi.org/10.1021/acs.jpcc.9b08755	journal	November 2019
Shape and Size of Cobalt Nanoislands Formed Spontaneously on Cobalt Terraces during Fischer–Tropsch Synthesis Banerjee, Arghya; Navarro, Violeta; Frenken, Joost W. M. The Journal of Physical Chemistry Letters, Vol. 7, Issue 11 https://doi.org/10.1021/acs.jpclett.6b00555	journal	May 2016
Automated Generation and Analysis of the Complex Catalytic Reaction Network of Ethanol Synthesis from Syngas on Rh(111) Gu, Tangjie; Wang, Baochuan; Chen, Shuyue ACS Catalysis, Vol. 10, Issue 11 https://doi.org/10.1021/acscatal.0c00630	journal	May 2020
Multiscale Study of the Mechanism of Catalytic CO ₂ Hydrogenation: Role of the Ni(111) Facets Lozano-Reis, Pablo; Prats, Hèctor; Gamallo, Pablo ACS Catalysis, Vol. 10, Issue 15 https://doi.org/10.1021/acscatal.0c01599	journal	June 2020
Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane Mazeau, Emily J.; Satpute, Priyanka; Blöndal, Katrín ACS Catalysis, Vol. 11, Issue 12 https://doi.org/10.1021/acscatal.0c04100	journal	June 2021
Key Role of Surface Hydroxyl Groups in C–O Activation during Fischer–Tropsch Synthesis Gunasooriya, G. T. Kasun Kalhara; van Bavel, Alexander P.; Kuipers, Herman P. C. E. ACS Catalysis, Vol. 6, Issue 6 https://doi.org/10.1021/acscatal.6b00634	journal	May 2016
CO ₂ Activation on Ni/γ–Al ₂ O ₃ Catalysts by First-Principles Calculations: From Ideal Surfaces to Supported Nanoparticles Silaghi, Marius-Christian; Comas-Vives, Aleix; Copéret, Christophe ACS Catalysis, Vol. 6, Issue 7 https://doi.org/10.1021/acscatal.6b00822	journal	June 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
Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis Matera, Sebastian; Schneider, William F.; Heyden, Andreas ACS Catalysis, Vol. 9, Issue 8 https://doi.org/10.1021/acscatal.9b01234	journal	June 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
Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis Margraf, Johannes T.; Reuter, Karsten ACS Omega, Vol. 4, Issue 2 https://doi.org/10.1021/acsomega.8b03200	journal	February 2019
Femtomole Adsorption Calorimetry on Single-Crystal Surfaces Brown, W. A.; Kose, R.; King, D. A. Chemical Reviews, Vol. 98, Issue 2 https://doi.org/10.1021/cr9700890	journal	April 1998
Mechanism of Methanol Synthesis on Cu through CO ₂ and CO Hydrogenation Grabow, L. C.; Mavrikakis, M. ACS Catalysis, Vol. 1, Issue 4 https://doi.org/10.1021/cs200055d	journal	February 2011
Reactive Flow Simulation Based on the Integration of Automated Mechanism Generation and On-the-Fly Reduction Zhang, Shuliang; Broadbelt, Linda J.; Androulakis, Ioannis P. Energy & Fuels, Vol. 28, Issue 7 https://doi.org/10.1021/ef5010539	journal	May 2014
Ethanol Activation on Closed-Packed Surfaces Sutton, Jonathan E.; Vlachos, Dionisios G. Industrial & Engineering Chemistry Research, Vol. 54, Issue 16 https://doi.org/10.1021/ie5043374	journal	December 2014
Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations Ferrin, P.; Simonetti, D.; Kandoi, S. Journal of the American Chemical Society, Vol. 131, Issue 16 https://doi.org/10.1021/ja8099322	journal	April 2009
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates Stegelmann, Carsten; Andreasen, Anders; Campbell, Charles T. Journal of the American Chemical Society, Vol. 131, Issue 23 https://doi.org/10.1021/ja9000097	journal	June 2009
Optimizing Active Sites for High CO Selectivity during CO ₂ Hydrogenation over Supported Nickel Catalysts Galhardo, Thalita S.; Braga, Adriano H.; Arpini, Bruno H. Journal of the American Chemical Society, Vol. 143, Issue 11 https://doi.org/10.1021/jacs.0c12689	journal	March 2021
Recycling of CO ₂ : Probing the Chemical State of the Ni(111) Surface during the Methanation Reaction with Ambient-Pressure X-Ray Photoelectron Spectroscopy Heine, Christian; Lechner, Barbara A. J.; Bluhm, Hendrik Journal of the American Chemical Society, Vol. 138, Issue 40 https://doi.org/10.1021/jacs.6b06939	journal	September 2016
Contrasting the Role of Ni/Al ₂ O ₃ Interfaces in Water–Gas Shift and Dry Reforming of Methane Foppa, Lucas; Margossian, Tigran; Kim, Sung Min Journal of the American Chemical Society, Vol. 139, Issue 47 https://doi.org/10.1021/jacs.7b08984	journal	November 2017
Thermodynamic Consistency in Microkinetic Development of Surface Reaction Mechanisms Mhadeshwar, A. B.; Wang, H.; Vlachos, D. G. The Journal of Physical Chemistry B, Vol. 107, Issue 46 https://doi.org/10.1021/jp034954y	journal	November 2003
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited ^† Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L. The Journal of Physical Chemistry A, Vol. 108, Issue 45 https://doi.org/10.1021/jp047912y	journal	November 2004
Local and Global Uncertainty Analyses of a Methane Flame Model Zádor, Judit; Zsély, István Gy.; Turányi, Tamás The Journal of Physical Chemistry A, Vol. 109, Issue 43 https://doi.org/10.1021/jp053270i	journal	November 2005
CO ₂ Hydrogenation to Formic Acid on Ni(111) Peng, Guowen; Sibener, S. J.; Schatz, George C. The Journal of Physical Chemistry C, Vol. 116, Issue 4 https://doi.org/10.1021/jp210408x	journal	January 2012
DFT Study of the Water–Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces Catapan, Rafael C.; Oliveira, Amir A. M.; Chen, Ying The Journal of Physical Chemistry C, Vol. 116, Issue 38 https://doi.org/10.1021/jp302488f	journal	September 2012
Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt Sutton, Jonathan E.; Panagiotopoulou, Paraskevi; Verykios, Xenophon E. The Journal of Physical Chemistry C, Vol. 117, Issue 9 https://doi.org/10.1021/jp312593u	journal	February 2013
Rate-Based Construction of Kinetic Models for Complex Systems Susnow, Roberta G.; Dean, Anthony M.; Green, William H. The Journal of Physical Chemistry A, Vol. 101, Issue 20 https://doi.org/10.1021/jp9637690	journal	May 1997
Hydrogen-Assisted Transformation of CO ₂ on Nickel: The Role of Formate and Carbon Monoxide Vesselli, Erik; Rizzi, Michele; De Rogatis, Loredana The Journal of Physical Chemistry Letters, Vol. 1, Issue 1 https://doi.org/10.1021/jz900221c	journal	November 2009
Towards the computational design of solid catalysts Nørskov, J.; Bligaard, T.; Rossmeisl, J. Nature Chemistry, Vol. 1, Issue 1, p. 37-46 https://doi.org/10.1038/nchem.121	journal	April 2009
Discovery of a Ni-Ga catalyst for carbon dioxide reduction to methanol Studt, Felix; Sharafutdinov, Irek; Abild-Pedersen, Frank Nature Chemistry, Vol. 6, Issue 4 https://doi.org/10.1038/nchem.1873	journal	March 2014
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
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
Understanding carbon dioxide activation and carbon–carbon coupling over nickel Vogt, Charlotte; Monai, Matteo; Sterk, Ellen B. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12858-3	journal	November 2019
Mechanistic insight into carbon-carbon bond formation on cobalt under simulated Fischer-Tropsch synthesis conditions Weststrate, C. J. (Kees-Jan); Sharma, Devyani; Garcia Rodriguez, Daniel Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-14613-5	journal	February 2020
Unravelling structure sensitivity in CO2 hydrogenation over nickel Vogt, Charlotte; Groeneveld, Esther; Kamsma, Gerda Nature Catalysis, Vol. 1, Issue 2 https://doi.org/10.1038/s41929-017-0016-y	journal	January 2018
The renaissance of the Sabatier reaction and its applications on Earth and in space Vogt, Charlotte; Monai, Matteo; Kramer, Gert Jan Nature Catalysis, Vol. 2, Issue 3 https://doi.org/10.1038/s41929-019-0244-4	journal	March 2019
First-principles-based multiscale modelling of heterogeneous catalysis Bruix, Albert; Margraf, Johannes T.; Andersen, Mie Nature Catalysis, Vol. 2, Issue 8 https://doi.org/10.1038/s41929-019-0298-3	journal	June 2019
Automated identification of energetically feasible mechanisms of complex reaction networks in heterogeneous catalysis: application to glycerol conversion on transition metals Rangarajan, Srinivas; R. O. Brydon, Robert; Bhan, Aditya Green Chem., Vol. 16, Issue 2 https://doi.org/10.1039/C3GC41386A	journal	January 2014
Recent advances in methanation catalysts for the production of synthetic natural gas Gao, Jiajian; Liu, Qing; Gu, Fangna RSC Advances, Vol. 5, Issue 29 https://doi.org/10.1039/C4RA16114A	journal	January 2015
DFT and microkinetic investigation of methanol synthesis via CO ₂ hydrogenation on Ni(111)-based surfaces Maulana, Arifin Luthfi; Putra, Refaldi Intri Dwi; Saputro, Adhitya Gandaryus Physical Chemistry Chemical Physics, Vol. 21, Issue 36 https://doi.org/10.1039/C9CP02970B	journal	January 2019
Tunable colloidal Ni nanoparticles confined and redistributed in mesoporous silica for CO ₂ methanation Vrijburg, Wilbert L.; van Helden, Jolanda W. A.; van Hoof, Arno J. F. Catalysis Science & Technology, Vol. 9, Issue 10 https://doi.org/10.1039/C9CY00532C	journal	January 2019
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
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
Density functional theory in surface chemistry and catalysis Norskov, J. K.; Abild-Pedersen, F.; Studt, F. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006652108	journal	January 2011
Using scaling relations to understand trends in the catalytic activity of transition metals Jones, G.; Bligaard, T.; Abild-Pedersen, F. Journal of Physics: Condensed Matter, Vol. 20, Issue 6 https://doi.org/10.1088/0953-8984/20/6/064239	journal	January 2008
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
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
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Abild-Pedersen, F.; Greeley, J.; Studt, F. Physical Review Letters, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevLett.99.016105	journal	July 2007
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
Numerical Challenges in the Use of Polynomial Chaos Representations for Stochastic Processes Debusschere, Bert J.; Najm, Habib N.; Pébay, Philippe P. SIAM Journal on Scientific Computing, Vol. 26, Issue 2 https://doi.org/10.1137/S1064827503427741	journal	January 2004
Grand Challenges in Computational Catalysis Studt, Felix Frontiers in Catalysis, Vol. 1 https://doi.org/10.3389/fctls.2021.658965	journal	April 2021
Spray-Dried Ni Catalysts with Tailored Properties for CO2 Methanation Kreitz, Bjarne; Martínez Arias, Aurina; Martin, Jan Catalysts, Vol. 10, Issue 12 https://doi.org/10.3390/catal10121410	journal	December 2020
Surface Reaction Kinetics of Steam- and CO2-Reforming as Well as Oxidation of Methane over Nickel-Based Catalysts Delgado, Karla; Maier, Lubow; Tischer, Steffen Catalysts, Vol. 5, Issue 2 https://doi.org/10.3390/catal5020871	journal	May 2015
Data for Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO2 Hydrogenation on Ni(111) Kreitz, Bjarne; Sargsyan, Khachik; Mazeau, Emily J. Zenodo https://doi.org/10.5281/zenodo.4662851	dataset	January 2021

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
RMG
carbon dioxide
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rate-based algorithm

Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO 2 Hydrogenation on Ni(111)

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Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO ₂ Hydrogenation on Ni(111)