Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory

Thirumalai, Hari; Kitchin, John R.

doi:10.1007/s11244-018-0899-0

Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory

Journal Article · 25 January 2018 · Topics in Catalysis

DOI:https://doi.org/10.1007/s11244-018-0899-0· OSTI ID:1537797

Thirumalai, Hari; Kitchin, John R.

Not provided.

Research Organization:: Carnegie Mellon Univ., Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0018187

OSTI ID:: 1537797

Journal Information:: Topics in Catalysis, Vol. 61, Issue 5-6; ISSN 1022-5528

Publisher:: Springer

Country of Publication:: United States

Language:: English

References (50)

Theory of Adsorption and Surface Reactions Hammer, B.; Nørskov, J. K. Chemisorption and Reactivity on Supported Clusters and Thin Films https://doi.org/10.1007/978-94-015-8911-6_11	book	January 1997
Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A. Physical Review Letters, Vol. 93, Issue 15 https://doi.org/10.1103/PhysRevLett.93.156801	journal	October 2004
Improved Oxygen Reduction Activity on Pt₃Ni(111) via Increased Surface Site Availability Stamenkovic, V. R.; Fowler, B.; Mun, B. S. Science, Vol. 315, Issue 5811, p. 493-497 https://doi.org/10.1126/science.1135941	journal	January 2007
First-Principles Considerations in the Design of Pd-Alloy Catalysts for Oxygen Reduction Suo, Yange; Zhuang, Lin; Lu, Juntao Angewandte Chemie, Vol. 119, Issue 16 https://doi.org/10.1002/ange.200604332	journal	April 2007
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S. Nature Chemistry, Vol. 1, Issue 7, p. 552-556 https://doi.org/10.1038/nchem.367	journal	September 2009
High-performance Ag–Co alloy catalysts for electrochemical oxygen reduction Holewinski, Adam; Idrobo, Juan-Carlos; Linic, Suljo Nature Chemistry, Vol. 6, Issue 9 https://doi.org/10.1038/nchem.2032	journal	August 2014
Alloy catalysts designed from first principles Greeley, Jeff; Mavrikakis, Manos Nature Materials, Vol. 3, Issue 11 https://doi.org/10.1038/nmat1223	journal	October 2004
Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene Studt, F.; Abild-Pedersen, F.; Bligaard, T. Science, Vol. 320, Issue 5881 https://doi.org/10.1126/science.1156660	journal	June 2008
Single-Site Heterogeneous Catalysts Thomas, John Meurig; Raja, Robert; Lewis, Dewi W. Angewandte Chemie International Edition, Vol. 44, Issue 40, p. 6456-6482 https://doi.org/10.1002/anie.200462473	journal	October 2005
Single atom alloy surface analogs in Pd0.18Cu15 nanoparticles for selective hydrogenation reactions Boucher, Matthew B.; Zugic, Branko; Cladaras, George Physical Chemistry Chemical Physics, Vol. 15, Issue 29 https://doi.org/10.1039/c3cp51538a	journal	January 2013
Active Sites of Pd-Doped Flat and Stepped Cu(111) Surfaces for H ₂ Dissociation in Heterogeneous Catalytic Hydrogenation Fu, Qiang; Luo, Yi ACS Catalysis, Vol. 3, Issue 6 https://doi.org/10.1021/cs400267x	journal	April 2013
Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms Tierney, Heather L.; Baber, Ashleigh E.; Kitchin, John R. Physical Review Letters, Vol. 103, Issue 24 https://doi.org/10.1103/PhysRevLett.103.246102	journal	December 2009
When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver–rhodium bimetallic surfaces Inderwildi, O. R.; Jenkins, S. J.; King, D. A. Surface Science, Vol. 601, Issue 17 https://doi.org/10.1016/j.susc.2007.06.031	journal	September 2007
Atomic Scale Surface Structure of Pt/Cu(111) Surface Alloys Lucci, Felicia R.; Lawton, Timothy J.; Pronschinske, Alex The Journal of Physical Chemistry C, Vol. 118, Issue 6 https://doi.org/10.1021/jp405254z	journal	January 2014
H ₂ Activation and Spillover on Catalytically Relevant Pt–Cu Single Atom Alloys Lucci, Felicia R.; Marcinkowski, Matthew D.; Lawton, Timothy J. The Journal of Physical Chemistry C, Vol. 119, Issue 43 https://doi.org/10.1021/acs.jpcc.5b05562	journal	August 2015
Selective hydrogenation of 1,3-butadiene on platinum–copper alloys at the single-atom limit Lucci, Felicia R.; Liu, Jilei; Marcinkowski, Matthew D. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9550	journal	October 2015
Single-Atom Alloy Pd–Ag Catalyst for Selective Hydrogenation of Acrolein Aich, Payoli; Wei, Haojuan; Basan, Bridget The Journal of Physical Chemistry C, Vol. 119, Issue 32 https://doi.org/10.1021/acs.jpcc.5b01357	journal	July 2015
Controlling Hydrogen Activation, Spillover, and Desorption with Pd–Au Single-Atom Alloys Lucci, Felicia R.; Darby, Matthew T.; Mattera, Michael F. G. The Journal of Physical Chemistry Letters, Vol. 7, Issue 3 https://doi.org/10.1021/acs.jpclett.5b02400	journal	January 2016
Selective Formic Acid Dehydrogenation on Pt-Cu Single-Atom Alloys Marcinkowski, Matthew D.; Liu, Jilei; Murphy, Colin J. ACS Catalysis, Vol. 7, Issue 1 https://doi.org/10.1021/acscatal.6b02772	journal	December 2016
Surface segregation energies in transition-metal alloys Ruban, A. V.; Skriver, H. L.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 24 https://doi.org/10.1103/PhysRevB.59.15990	journal	June 1999
Surface segregation energies in low-index open surfaces of bimetallic transition metal alloys Nilekar, Anand Udaykumar; Ruban, Andrei V.; Mavrikakis, Manos Surface Science, Vol. 603, Issue 1 https://doi.org/10.1016/j.susc.2008.10.029	journal	January 2009
Step decoration of chiral metal surfaces Han, Jeong Woo; Kitchin, John R.; Sholl, David S. The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3096964	journal	March 2009
Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag 3 Pd ( 111 ) in oxygen atmospheres Kitchin, John R.; Reuter, Karsten; Scheffler, Matthias Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/PhysRevB.77.075437	journal	February 2008
Thermodynamics and kinetics of oxygen-induced segregation of 3d metals in Pt–3d–Pt(111) and Pt–3d–Pt(100) bimetallic structures Menning, Carl A.; Chen, Jingguang G. The Journal of Chemical Physics, Vol. 128, Issue 16 https://doi.org/10.1063/1.2900962	journal	April 2008
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
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
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
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
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
Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt Phatak, Abhijit A.; Delgass, W. Nicholas; Ribeiro, Fabio H. The Journal of Physical Chemistry C, Vol. 113, Issue 17 https://doi.org/10.1021/jp810216b	journal	April 2009
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method Heyden, Andreas; Bell, Alexis T.; Keil, Frerich J. The Journal of Chemical Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.2104507	journal	December 2005
Formation of polymer-grade ethylene by selective hydrogenation of acetylene over Au/CeO2 catalyst Azizi, Y.; Petit, C.; Pitchon, V. Journal of Catalysis, Vol. 256, Issue 2 https://doi.org/10.1016/j.jcat.2008.04.003	journal	June 2008
Gold, still a surprising catalyst: Selective hydrogenation of acetylene to ethylene over Au nanoparticles Gluhoi, Andreea C.; Bakker, Johan W.; Nieuwenhuys, Bernard E. Catalysis Today, Vol. 154, Issue 1-2 https://doi.org/10.1016/j.cattod.2010.02.021	journal	September 2010
Stable Au catalysts for selective hydrogenation of acetylene in ethylene Yan, Xiaoliang; Wheeler, James; Jang, Ben Applied Catalysis A: General, Vol. 487 https://doi.org/10.1016/j.apcata.2014.08.039	journal	October 2014
Mechanism and kinetics of the selective hydrogenation of ethyne and ethene Bos, A. N. R.; Westerterp, K. R. Chemical Engineering and Processing: Process Intensification, Vol. 32, Issue 1 https://doi.org/10.1016/0255-2701(93)87001-B	journal	February 1993
A First-Principles Analysis of Acetylene Hydrogenation over Pd(111) Sheth, Priyam A.; Neurock, Matthew; Smith, C. Michael The Journal of Physical Chemistry B, Vol. 107, Issue 9 https://doi.org/10.1021/jp021342p	journal	March 2003
Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states Xin, Hongliang; Linic, Suljo The Journal of Chemical Physics, Vol. 132, Issue 22 https://doi.org/10.1063/1.3437609	journal	June 2010
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
Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces Fernández, Eva M.; Moses, Poul G.; Toftelund, Anja Angewandte Chemie International Edition, Vol. 47, Issue 25 https://doi.org/10.1002/anie.200705739	journal	June 2008
Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers Calle-Vallejo, Federico; Loffreda, David; Koper, Marc T. M. Nature Chemistry, Vol. 7, Issue 5 https://doi.org/10.1038/nchem.2226	journal	April 2015
Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling Grabow, Lars C.; Gokhale, Amit A.; Evans, Steven T. The Journal of Physical Chemistry C, Vol. 112, Issue 12 https://doi.org/10.1021/jp7099702	journal	March 2008
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
Atomic and Molecular Adsorption on Ir(111) Krekelberg, William P.; Greeley, Jeff; Mavrikakis, Manos The Journal of Physical Chemistry B, Vol. 108, Issue 3 https://doi.org/10.1021/jp035786c	journal	January 2004
Atomic and molecular adsorption on Pt(111) Ford, Denise C.; Xu, Ye; Mavrikakis, Manos Surface Science, Vol. 587, Issue 3 https://doi.org/10.1016/j.susc.2005.04.028	journal	August 2005
NO structures adsorbed on Rh(111): Theoretical approach to high-coverage STM images Popa, Cristina; Flipse, C. F. J.; Jansen, A. P. J. Physical Review B, Vol. 73, Issue 24 https://doi.org/10.1103/PhysRevB.73.245408	journal	June 2006
Density functional theory study of NO on the Rh(100) surface Popa, C.; van Bavel, A. P.; van Santen, R. A. Surface Science, Vol. 602, Issue 13 https://doi.org/10.1016/j.susc.2008.04.035	journal	July 2008
First-Principles Analysis of the Effects of Alloying Pd with Ag for the Catalytic Hydrogenation of Acetylene−Ethylene Mixtures Sheth, Priyam A.; Neurock, Matthew; Smith, C. Michael The Journal of Physical Chemistry B, Vol. 109, Issue 25 https://doi.org/10.1021/jp050194a	journal	June 2005
Performance of Cu-Alloyed Pd Single-Atom Catalyst for Semihydrogenation of Acetylene under Simulated Front-End Conditions Pei, Guang Xian; Liu, Xiao Yan; Yang, Xiaofeng ACS Catalysis, Vol. 7, Issue 2 https://doi.org/10.1021/acscatal.6b03293	journal	January 2017
Selective Hydrogenation of Acetylene to Ethylene in the Presence of a Carbonaceous Surface Layer on a Pd/Cu(111) Single-Atom Alloy Kruppe, Christopher M.; Krooswyk, Joel D.; Trenary, Michael ACS Catalysis, Vol. 7, Issue 12 https://doi.org/10.1021/acscatal.7b02862	journal	October 2017

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