Finding correlations of the oxygen reduction reaction activity of transition metal catalysts with parameters obtained from quantum mechanics

Journal of Physical Chemistry C

Volumn 117, Issue 50, 2013, Pages 26598-26607

  Yu, Ted H ^a,b   Hofmann, Timo ^c,d   Sha, Yao ^a   Merinov, Boris V ^a   Myers, Deborah J ^e   Heske, Clemens ^c,f,g   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b CALIFORNIA STATE UNIVERSITY   (United States)

^c UNIVERSITY OF NEVADA   (United States)

^d Bundeswehr Research Institute for Materials   (Germany)

^e ARGONNE NATIONAL LABORATORY   (United States)

^f KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^g KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYTIC PERFORMANCE; CHEMISORPTION ENERGY; ELECTRONIC DENSITY; EMPIRICAL APPROACH; ORR ACTIVITIES; OXYGEN BINDING; OXYGEN REDUCTION REACTION; TRANSITION METAL CATALYSTS;

BINDING ENERGY; CATALYST ACTIVITY; ELECTROLYTIC REDUCTION; ELECTRONIC DENSITY OF STATES; OXYGEN; QUANTUM THEORY; SYNTHESIS (CHEMICAL); TRANSITION METALS;

REACTION INTERMEDIATES;

EID: 84890840577     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4071554     Document Type: Article

References (45)

1. Hüfner, S.; Wertheim, G. K. X-ray Photoemission Studies of 3D Metals from Mn to Cu Phys. Lett. A 1974, 47, 349-350
2. Battye, F. L.; Goldmann, A.; Kasper, L.; Hüfner, S. Photoelectron-Spectra of Noble-Metals Z. Phys. B 1977, 27, 209-217
3. Ruban, A.; Hammer, B.; Stoltze, P.; Skriver, H. L.; Norskov, J. K. Surface Electronic Structure and Reactivity of Transition and Noble Metals J. Mol. Catal. A: Chem. 1997, 115, 421-429
4. Hammer, B.; Norskov, J. K. Electronic Factors Determining the Reactivity of Metal Surfaces Surf. Sci. 1995, 343, 211-220
5. Markovic, N. M.; Ross, P. N. Surface Science Studies of Model Fuel Cell Electrocatalysts Surf. Sci. Rep. 2002, 45, 121-229
6. Stamenkovic, V. R.; Mun, B. S.; Mayrhofer, K. J. J.; Ross, P. N.; Markovic, N. M. Effect of Surface Composition on Electronic Structure, Stability, and Electrocatalytic Properties of Pt-Transition Metal Alloys: Pt-Skin versus Pt-Skeleton Surfaces J. Am. Chem. Soc. 2006, 128, 8813-8819
7. Stamenkovic, V. R.; Mun, B. S.; Arenz, M.; Mayrhofer, K. J. J.; Lucas, C. A.; Wang, G. F.; Ross, P. N.; Markovic, N. M. Trends in Electrocatalysis on Extended and Nanoscale Pt-Bimetallic Alloy Surfaces Nat. Mater. 2007, 6, 241-247
8. Zhang, J.; Vukmirovic, M. B.; Ye, X.; Mavrikakis, M.; Adzic, R. R. Controlling the Catalytic Activity of Platinum-Monolayer Electrocatalysts for Oxygen Reduction with Different Substrates Angew. Chem., Int. Ed. 2005, 44, 2132-2135
9. Menning, C. A.; Hwu, H. H.; Chen, J. G. G. Experimental and Theoretical Investigation of the Stability of Pt-3d-Pt(111) Bimetallic Surfaces under Oxygen Environment J. Phys. Chem. B 2006, 110, 15471-15477
10. 3M (M = Ti, V, Cr, Fe, Co, Ni) Polycrystalline Alloys with Valence-Band Photoemission Spectroscopy J. Chem. Phys. 2005, 123, 204717-204720
11. Norskov, J. K.; Stamenkovic, V.; Mun, B. S.; Mayrhofer, K. J. J.; Ross, P. N.; Markovic, N. M.; Rossmeisl, J.; Greeley, J. Changing the Activity of Electrocatalysts for Oxygen Reduction by Tuning the Surface Electronic Structure Angew. Chem., Int. Ed. 2006, 45, 2897-2901
12. 3Co Alloy Surfaces J. Phys. Chem. B 2002, 106, 11970-11979
13. Gauthier, Y. Pt-Metal Alloy Surfaces: Systematic Trends Surf. Rev. Lett. 1996, 3, 1663-1689
14. 3Ni(111) via Increased Surface Site Availability Science 2007, 315, 493-497
15. Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.; Johansson, T. P.; Hansen, H. A.; Jaramillo, T. F.; Rossmeisl, J.; Chorkendorff, I.; Norskov, J. K. Alloys of Platinum and Early Transition Metals as Oxygen Reduction Electrocatalysts Nat. Chem. 2009, 1, 552-556
16. Yu, T. H.; Sha, Y.; Merinov, B. V.; Goddard, W. A. Improved Non-Pt Alloys for the Oxygen Reduction Reaction at Fuel Cell Cathodes Predicted from Quantum Mechanics J. Phys. Chem. C 2010, 114, 11527-11533
17. Wang, X. P.; Kariuki, N.; Vaughey, J. T.; Goodpaster, J.; Kumar, R.; Myers, D. J. Bimetallic Pd-Cu Oxygen Reduction Electrocatalysts J. Electrochem. Soc. 2008, 155, B602-B609
18. Sarkar, A.; Murugan, A. V.; Manthiram, A. Low Cost Pd-W Nanoalloy Electrocatalysts for Oxygen Reduction Reaction in Fuel Cells J. Mater. Chem. 2009, 19, 159-165
19. Vukmirovic, M. B.; Zhang, J.; Sasaki, K.; Nilekar, A. U.; Uribe, F.; Mavrikakis, M.; Adzic, R. R. Platinum Monolayer Electrocatalysts for Oxygen Reduction Electrochim. Acta 2007, 52, 2257-2263
20. 2 Reduction Reaction on Platinum in Alkaline Solutions J. Phys. Chem. C 2007, 111, 404-410
21. Kitchin, J. R.; Norskov, J. K.; Barteau, M. A.; Chen, J. G. Modification of the Surface Electronic and Chemical Properties of Pt(111) by Subsurface 3d Transition Metals J. Chem. Phys. 2004, 120, 10240-10246
22. Nilsson, A.; Pettersson, L. G. M.; Hammer, B.; Bligaard, T.; Christensen, C. H.; Norskov, J. K. The Electronic Structure Effect in Heterogeneous Catalysis Catal. Lett. 2005, 100, 111-114
23. 2-Supported Metal Nanoparticles Catalysts as Described in Terms of a d-Band Model ACS Catal. 2012, 2, 1904-1909
24. Hofmann, T.; Yu, T. H.; Folse, M.; Weinhardt, L.; Bar, M.; Zhang, Y. F.; Merinov, B. V.; Myers, D. J.; Goddard, W. A.; Heske, C. Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications J. Phys. Chem. C 2012, 116, 24016-24026
25. Abild-Pedersen, F.; Nilsson, A.; Norskov, J. K. Comment on "Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications" J. Phys. Chem. C 2013, 117, 6914-6915
26. Jia, Q. Y.; Segre, C. U.; Ramaker, D.; Caldwell, K.; Trahan, M.; Mukerjee, S. Structure-Property-Activity Correlations of Pt-Bimetallic Nanoparticles: A Theoretical Study Electrochim. Acta 2013, 88, 604-613
27. Hofmann, T.; Yu, T. H.; Folse, M.; Weinhardt, L.; Bar, M.; Zhang, Y.; Merinov, B. V.; Myers, D. J.; Goddard, W. A.; Heske, C. Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications J. Phys. Chem. C 2012, 116, 24016
28. Sha, Y.; Yu, T. H.; Merinov, B.; Shirvanian, P.; Goddard, W. A. Oxygen Hydration Mechanism for the Oxygen Reduction Reaction at Pt and Pd Fuel Cell Catalysts J. Phys. Chem. Lett. 2011, 2, 572-576
29. Jacob, T.; Goddard, W. A. Water Formation on Pt and Pt-Based Alloys: A Theoretical Description of a Catalytic Reaction ChemPhysChem 2006, 7, 992-1005
30. Norskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jonsson, H. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode J. Phys. Chem. B 2004, 108, 17886-17892
31. Janik, M. J.; Taylor, C. D.; Neurock, M. First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111) J. Electrochem. Soc. 2009, 156, B126-B135
32. 3Ni Alloy Fuel Cell Cathode J. Phys. Chem. C 2012, 116, 21334-21342
33. Schultz, P. SEQQUEST, Electronic Structure Code; Sandia National Laboratory: Albuquerque, NM, http://dft.sandia.gov/Quest/.
34. Edwards, A. SEQQUEST, Post Analysis Code; Sandia National Laboratory: Albuquerque, NM, http://dft.sandia.gov/Quest/.
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
36. Perdew, J. P.; Zunger, A. Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems Phys. Rev. B 1981, 23, 5048-5079
37. Melius, C. F.; Goddard, W. A. Ab Initio Effective Potentials for Use in Molecular Quantum-Mechanics Phys. Rev. A 1974, 10, 1528-1540
38. Goddard, W. A. New Foundation for Use of Pseudopotentials in Metals Phys. Rev. 1968, 174, 659-662
39. Mills, G.; Jonsson, H. Quantum and Thermal Effects in H-2 Dissociative Adsorption: Evaluation of Free-Energy Barriers in Multidimensional Quantum-Systems Phys. Rev. Lett. 1994, 72, 1124-1127
40. See Supporting Information at http://pubs.acs.org for lattice parameters, binding geometries, Pt (100) barriers, and additional Pt monolayer binding energies.
41. Xin, H.; Linic, S. Exceptions to the d-Band Model of Chemisorption on Metal Surfaces: The Dominant Role of Repulsion between Adsorbate States and Metal d-States J. Chem. Phys. 2010, 132, 221101-221104
42. 2 by Hydrogen on Transition Metal Surfaces Surf. Sci. 2010, 604, 1565-1575
43. Gajdos, M.; Eichler, A.; Hafner, J. CO Adsorption on Close-Packed Transition and Noble Metal Surfaces: Trends from Ab Initio Calculations J. Phys.: Condens. Matter 2004, 16, 1141-1164
44. Haydock, R.; Kelly, M. J. Surface Densities of States in Tight-Binding Approximations Surf. Sci. 1973, 38, 139-148
45. Hwang, S. J.; Yoo, S. J.; Jang, S.; Lim, T. H.; Hong, S. A.; Kim, S. K. Ternary Pt-Fe-Co Alloy Electrocatalysts Prepared by Electrodeposition: Elucidating the Roles of Fe and Co in the Oxygen Reduction Reaction J. Phys. Chem. C 2011, 115, 2483-2488