Theoretical Approach To Predict the Stability of Supported Single-Atom Catalysts

Su, Ya-Qiong; Wang, Yifan; Liu, Jin-Xun; Filot, Ivo A. W.; Alexopoulos, Konstantinos; Zhang, Long; Muravev, Valerii; Zijlstra, Bart; Vlachos, Dionisios G.; Hensen, Emiel J. M.

doi:10.1021/acscatal.9b00252

Theoretical Approach To Predict the Stability of Supported Single-Atom Catalysts

Journal Article · 05 March 2019 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.9b00252· OSTI ID:1610465

^[1]; Wang, Yifan ^[2]; ^[1]; Filot, Ivo A. W. ^[1]; Alexopoulos, Konstantinos ^[2]; Zhang, Long ^[1]; Muravev, Valerii ^[1]; ^[1]; ^[2]; ^[1]

Laboratory of Inorganic Materials &, Catalysis, Schuit Institute of Catalysis, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands
Department of Chemical and Biomolecular Engineering, Catalysis Center for Energy Innovation, University of Delaware, 221 Academy Street, Newark, Delaware 19716, United States

Not provided.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Catalysis Center for Energy Innovation (CCEI); Univ. of Delaware, Newark, DE (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0001004

OSTI ID:: 1610465

Journal Information:: ACS Catalysis, Vol. 9, Issue 4; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (67)

Activation of surface lattice oxygen in single-atom Pt/CeO ₂ for low-temperature CO oxidation Nie, Lei; Mei, Donghai; Xiong, Haifeng Science, Vol. 358, Issue 6369 https://doi.org/10.1126/science.aao2109	journal	December 2017
Single-atom catalysis of CO oxidation using Pt1/FeOx Qiao, Botao; Wang, Aiqin; Yang, Xiaofeng Nature Chemistry, Vol. 3, Issue 8 https://doi.org/10.1038/nchem.1095	journal	July 2011
Shape Changes of Supported Rh Nanoparticles During Oxidation and Reduction Cycles Nolte, P.; Stierle, A.; Jin-Phillipp, N. Y. Science, Vol. 321, Issue 5896 https://doi.org/10.1126/science.1160845	journal	September 2008
Metal Catalysts for Heterogeneous Catalysis: From Single Atoms to Nanoclusters and Nanoparticles Liu, Lichen; Corma, Avelino Chemical Reviews, Vol. 118, Issue 10 https://doi.org/10.1021/acs.chemrev.7b00776	journal	April 2018
The effect of particle proximity on the oxygen reduction rate of size-selected platinum clusters Nesselberger, Markus; Roefzaad, Melanie; Fayçal Hamou, R. Nature Materials, Vol. 12, Issue 10 https://doi.org/10.1038/nmat3712	journal	July 2013
Selective oxidation with dioxygen by gold nanoparticle catalysts derived from 55-atom clusters Turner, Mark; Golovko, Vladimir B.; Vaughan, Owain P. H. Nature, Vol. 454, Issue 7207 https://doi.org/10.1038/nature07194	journal	August 2008
Heterogeneous single-atom catalysis Wang, Aiqin; Li, Jun; Zhang, Tao Nature Reviews Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/s41570-018-0010-1	journal	May 2018
Creating single-atom Pt-ceria catalysts by surface step decoration Dvořák, Filip; Farnesi Camellone, Matteo; Tovt, Andrii Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10801	journal	February 2016
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis Yang, Xiao-Feng; Wang, Aiqin; Qiao, Botao Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar300361m	journal	April 2013
Cooperating Ligands in Catalysis Grützmacher, Hansjörg Angewandte Chemie International Edition, Vol. 47, Issue 10 https://doi.org/10.1002/anie.200704654	journal	February 2008
Ruthenium complexes with non-innocent ligands: Electron distribution and implications for catalysis Boyer, Julie L.; Rochford, Jonathan; Tsai, Ming-Kang Coordination Chemistry Reviews, Vol. 254, Issue 3-4 https://doi.org/10.1016/j.ccr.2009.09.006	journal	February 2010
Exceptional Activity for Methane Combustion over Modular Pd@CeO2 Subunits on Functionalized Al2O3 Cargnello, M.; Jaen, J. J. D.; Garrido, J. C. H. Science, Vol. 337, Issue 6095 https://doi.org/10.1126/science.1222887	journal	August 2012
A New Type of Strong Metal–Support Interaction and the Production of H ₂ through the Transformation of Water on Pt/CeO ₂ (111) and Pt/CeO _x /TiO ₂ (110) Catalysts Bruix, Albert; Rodriguez, José A.; Ramírez, Pedro J. Journal of the American Chemical Society, Vol. 134, Issue 21 https://doi.org/10.1021/ja302070k	journal	May 2012
Theoretical Study of Ripening Mechanisms of Pd Clusters on Ceria Su, Ya-Qiong; Liu, Jin-Xun; Filot, Ivo A. W. Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b03555	journal	October 2017
Role of Cluster Morphology in the Dynamics and Reactivity of Subnanometer Pt Clusters Supported on Ceria Surfaces Negreiros, Fabio R.; Fabris, Stefano The Journal of Physical Chemistry C, Vol. 118, Issue 36 https://doi.org/10.1021/jp506404z	journal	August 2014
Sintering of Catalytic Nanoparticles: Particle Migration or Ostwald Ripening? Hansen, Thomas W.; DeLaRiva, Andrew T.; Challa, Sivakumar R. Accounts of Chemical Research, Vol. 46, Issue 8 https://doi.org/10.1021/ar3002427	journal	April 2013
Water-Mediated Mars–Van Krevelen Mechanism for CO Oxidation on Ceria-Supported Single-Atom Pt ₁ Catalyst Wang, Chunlei; Gu, Xiang-Kui; Yan, Huan ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b02685	journal	December 2016
Thermally stable single-atom platinum-on-ceria catalysts via atom trapping Jones, J.; Xiong, H.; DeLaRiva, A. T. Science, Vol. 353, Issue 6295 https://doi.org/10.1126/science.aaf8800	journal	July 2016
Maximum Noble-Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum Bruix, Albert; Lykhach, Yaroslava; Matolínová, Iva Angewandte Chemie International Edition, Vol. 53, Issue 39 https://doi.org/10.1002/anie.201402342	journal	June 2014
Toward Rational Design of Oxide-Supported Single-Atom Catalysts: Atomic Dispersion of Gold on Ceria Liu, Jin-Cheng; Wang, Yang-Gang; Li, Jun Journal of the American Chemical Society, Vol. 139, Issue 17 https://doi.org/10.1021/jacs.7b01602	journal	April 2017
Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions Ouyang, Runhai; Liu, Jin-Xun; Li, Wei-Xue Journal of the American Chemical Society, Vol. 135, Issue 5 https://doi.org/10.1021/ja3087054	journal	January 2013
Adsorption-Induced Structural Changes of Rh Supported by TiO2(110)-(1×2): An STM Study Berkó, A.; Solymosi, F. Journal of Catalysis, Vol. 183, Issue 1 https://doi.org/10.1006/jcat.1998.2368	journal	April 1999
CO- and NO-Induced Disintegration and Redispersion of Three-Way Catalysts Rhodium, Palladium, and Platinum: An ab Initio Thermodynamics Study Goldsmith, Bryan R.; Sanderson, Evan D.; Ouyang, Runhai The Journal of Physical Chemistry C, Vol. 118, Issue 18 https://doi.org/10.1021/jp502201f	journal	April 2014
Time Scale and Elementary Steps of CO-Induced Disintegration of Surface Rhodium Clusters Suzuki, Akane; Inada, Yasuhiro; Yamaguchi, Aritomo Angewandte Chemie International Edition, Vol. 42, Issue 39 https://doi.org/10.1002/anie.200352318	journal	October 2003
Effect of CO on the morphology of Pt nanoparticles supported on TiO2(110)-(1×n) Berkó, A.; Szökő, J.; Solymosi, F. Surface Science, Vol. 566-568 https://doi.org/10.1016/j.susc.2004.05.065	journal	September 2004
A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics Stamatakis, Michail; Vlachos, Dionisios G. The Journal of Chemical Physics, Vol. 134, Issue 21 https://doi.org/10.1063/1.3596751	journal	June 2011
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Reply to “Comment on ‘Taming multiple valency with density functionals: A case study of defective ceria' ” Fabris, Stefano; de Gironcoli, Stefano; Baroni, Stefano Physical Review B, Vol. 72, Issue 23 https://doi.org/10.1103/PhysRevB.72.237102	journal	December 2005
Linear response approach to the calculation of the effective interaction parameters in the LDA + U method Cococcioni, Matteo; de Gironcoli, Stefano Physical Review B, Vol. 71, Issue 3 https://doi.org/10.1103/PhysRevB.71.035105	journal	January 2005
Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria Castleton, C. W. M.; Kullgren, J.; Hermansson, K. The Journal of Chemical Physics, Vol. 127, Issue 24 https://doi.org/10.1063/1.2800015	journal	December 2007
Hybrid functionals applied to rare-earth oxides: The example of ceria Da Silva, Juarez L. F.; Ganduglia-Pirovano, M. Verónica; Sauer, Joachim Physical Review B, Vol. 75, Issue 4 https://doi.org/10.1103/PhysRevB.75.045121	journal	January 2007
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Optimization methods for finding minimum energy paths Sheppard, Daniel; Terrell, Rye; Henkelman, Graeme The Journal of Chemical Physics, Vol. 128, Issue 13 https://doi.org/10.1063/1.2841941	journal	April 2008
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at Ru O 2 ( 110 ) Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045433	journal	January 2006
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
The Activated Complex in Chemical Reactions Eyring, Henry The Journal of Chemical Physics, Vol. 3, Issue 2 https://doi.org/10.1063/1.1749604	journal	February 1935
CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study Piccinin, Simone; Stamatakis, Michail ACS Catalysis, Vol. 4, Issue 7 https://doi.org/10.1021/cs500377j	journal	May 2014
Reduction and solution of the chemical master equation using time scale separation and finite state projection Peleš, Slaven; Munsky, Brian; Khammash, Mustafa The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2397685	journal	November 2006
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
Equivalence of on-lattice stochastic chemical kinetics with the well-mixed chemical master equation in the limit of fast diffusion Stamatakis, Michail; Vlachos, Dionisios G. Computers & Chemical Engineering, Vol. 35, Issue 12 https://doi.org/10.1016/j.compchemeng.2011.05.008	journal	December 2011
Statics and dynamics of icosahedrally twinned and single-crystal fcc clusters Boyer, L. L.; Broughton, J. Q. Physical Review B, Vol. 42, Issue 18 https://doi.org/10.1103/PhysRevB.42.11461	journal	December 1990
Structures of small metal clusters. I. Low temperature behavior Vlachos, D. G.; Schmidt, L. D.; Aris, R. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462582	journal	May 1992
Low temperature adsorption and site-conversion process of CO on the Ni(111) surface Beniya, Atsushi; Isomura, Noritake; Hirata, Hirohito Surface Science, Vol. 606, Issue 23-24 https://doi.org/10.1016/j.susc.2012.07.026	journal	December 2012
Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110} Ge, Q.; King, D. A. The Journal of Chemical Physics, Vol. 111, Issue 21 https://doi.org/10.1063/1.480275	journal	December 1999
CO adsorption energies on metals with correction for high coordination adsorption sites – A density functional study Abild-Pedersen, F.; Andersson, M. P. Surface Science, Vol. 601, Issue 7 https://doi.org/10.1016/j.susc.2007.01.052	journal	April 2007
The CO/Pt(111) Puzzle ^† Feibelman, Peter J.; Hammer, B.; Nørskov, J. K. The Journal of Physical Chemistry B, Vol. 105, Issue 18 https://doi.org/10.1021/jp002302t	journal	May 2001
Equilibrium shape of a small particle in contact with a foreign substrate Winterbottom, W. L. Acta Metallurgica, Vol. 15, Issue 2 https://doi.org/10.1016/0001-6160(67)90206-4	journal	February 1967
High-Coverage Structures of Carbon Monoxide Adsorbed on Pt(111) Studied by High-Pressure Scanning Tunneling Microscopy ^† Longwitz, Sarah R.; Schnadt, Joachim; Vestergaard, Ebbe Kruse The Journal of Physical Chemistry B, Vol. 108, Issue 38 https://doi.org/10.1021/jp0492218	journal	September 2004
Chemisorption of CO on the Pt(111) surface Ertl, G.; Neumann, M.; Streit, K. M. Surface Science, Vol. 64, Issue 2 https://doi.org/10.1016/0039-6028(77)90052-8	journal	May 1977
Comment on “High Pressure Adsorbate Structures Studied by Scanning Tunneling Microscopy: CO on Pt(111) in Equilibrium with the Gas Phase” Kruse Vestergaard, E.; Thostrup, P.; An, T. Physical Review Letters, Vol. 88, Issue 25 https://doi.org/10.1103/PhysRevLett.88.259601	journal	June 2002
Carbon monoxide-induced adatom sintering in a Pd–Fe3O4 model catalyst Parkinson, Gareth S.; Novotny, Zbynek; Argentero, Giacomo Nature Materials, Vol. 12, Issue 8 https://doi.org/10.1038/nmat3667	journal	June 2013
Partial pressure dependent in situ spectroscopic study on the preferential CO oxidation in hydrogen (PROX) over Pt/ceria catalysts Teschner, D.; Wootsch, A.; Pozdnyakovatellinger, O. Journal of Catalysis, Vol. 249, Issue 2 https://doi.org/10.1016/j.jcat.2007.05.010	journal	July 2007
Oxygen reduction reaction activities of Ni/Pt(111) model catalysts fabricated by molecular beam epitaxy Wadayama, Toshimasa; Todoroki, Naoto; Yamada, Yoshinori Electrochemistry Communications, Vol. 12, Issue 8 https://doi.org/10.1016/j.elecom.2010.05.042	journal	August 2010
The adsorption of CO on Pt(111) studied by infrared reflection—Absortion spectroscopy Heyden, B. E.; Bradshaw, A. M. Surface Science, Vol. 125, Issue 3 https://doi.org/10.1016/S0039-6028(83)80060-0	journal	March 1983
Surface structure sensitivity of high-pressure CO dissociation on Pt(), Pt() and Pt() using sum frequency generation surface vibrational spectroscopy McCrea, Keith; Parker, Jessica S.; Chen, Peilin Surface Science, Vol. 494, Issue 3 https://doi.org/10.1016/S0039-6028(01)01469-8	journal	December 2001
CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations Gajdo, Marek; Eichler, Andreas; Hafner, Jürgen Journal of Physics: Condensed Matter, Vol. 16, Issue 8 https://doi.org/10.1088/0953-8984/16/8/001	journal	February 2004
FT-IR study of CO adsorption on Pt/CeO2: characterisation and structural rearrangement of small Pt particles Bazin, P.; Saur, O.; Lavalley, J. C. Physical Chemistry Chemical Physics, Vol. 7, Issue 1 https://doi.org/10.1039/b414159h	journal	January 2005
Surface Water-Assisted Preferential CO Oxidation on Pt/CeO ₂ Catalyst Pozdnyakova-Tellinger, Olga; Teschner, Detre; Kröhnert, Jutta The Journal of Physical Chemistry C, Vol. 111, Issue 14 https://doi.org/10.1021/jp0669862	journal	March 2007
Identification of active sites in CO oxidation and water-gas shift over supported Pt catalysts Ding, K.; Gulec, A.; Johnson, A. M. Science, Vol. 350, Issue 6257 https://doi.org/10.1126/science.aac6368	journal	September 2015
CO Oxidation on Supported Single Pt Atoms: Experimental and ab Initio Density Functional Studies of CO Interaction with Pt Atom on θ-Al ₂ O ₃ (010) Surface Moses-DeBusk, Melanie; Yoon, Mina; Allard, Lawrence F. Journal of the American Chemical Society, Vol. 135, Issue 34 https://doi.org/10.1021/ja401847c	journal	August 2013
Investigation of the Redispersion of Pt Nanoparticles on Polyhedral Ceria Nanoparticles Wu, Tianxiao; Pan, Xiqiang; Zhang, Yibo The Journal of Physical Chemistry Letters, Vol. 5, Issue 14 https://doi.org/10.1021/jz500839u	journal	July 2014
Stable Pd-Doped Ceria Structures for CH ₄ Activation and CO Oxidation Su, Ya-Qiong; Filot, Ivo A. W.; Liu, Jin-Xun ACS Catalysis, Vol. 8, Issue 1 https://doi.org/10.1021/acscatal.7b03295	journal	November 2017
Highly Active and Stable CH ₄ Oxidation by Substitution of Ce ⁴⁺ by Two Pd ²⁺ Ions in CeO ₂ (111) Su, Ya-Qiong; Liu, Jin-Xun; Filot, Ivo A. W. ACS Catalysis, Vol. 8, Issue 7 https://doi.org/10.1021/acscatal.8b01477	journal	May 2018
Catalytically Active and Spectator Ce ³⁺ in Ceria-Supported Metal Catalysts Kopelent, René; van Bokhoven, Jeroen A.; Szlachetko, Jakub Angewandte Chemie, Vol. 127, Issue 30 https://doi.org/10.1002/ange.201503022	journal	June 2015

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