Understanding adsorption-induced effects on platinum nanoparticles: An energy-decomposition analysis

Journal of Physical Chemistry Letters

Volumn 5, Issue 18, 2014, Pages 3120-3124

  Calle Vallejo, Federico ^a   Sautet, Philippe ^a   Loffreda, David ^a  

^a UNIVERSITÉ DE LYON   (France)

Author keywords

General theory; Molecular structure; Quantum chemistry

Indexed keywords

ADSORBATES; ADSORPTION; BINDING ENERGY; BINS; CATALYST ACTIVITY; COMPUTATION THEORY; DEFORMATION; MOLECULAR STRUCTURE; PLATINUM; QUANTUM CHEMISTRY;

ADSORPTION ENERGIES; ADSORPTION PROCESS; COMPUTATIONAL EXPENSE; COORDINATION NUMBER; ELECTROCHEMICAL REACTIONS; ENERGY DECOMPOSITION ANALYSIS; GENERAL THEORY; PLATINUM NANO-PARTICLES;

NANOPARTICLES;

EID: 84990242457     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501263e     Document Type: Article

References (27)

1. Katsounaros, I.; Cherevko, S.; Zeradjanin, A. R.; Mayrhofer, K. J. J. Oxygen Electrochemistry as a Cornerstone for Sustainable Energy Conversion. Angew. Chem., Int. Ed. 2014, 53, 102-121.
2. Gasteiger, H. A.; Kocha, S. S.; Sompalli, B.; Wagner, F. T. Activity Benchmarks and Requirements for Pt, Pt-alloy, and Non-Pt Oxygen Reduction Catalysts for PEMFCs. Appl. Catal., B 2005, 56, 9-35.
3. Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I.; Norskov, J. K. Computational High-Throughput Screening of Electrocatalytic Materials for Hydrogen Evolution. Nat. Mater. 2006, 5, 909-913.
4. Li, H.; Calle-Vallejo, F.; Kolb, M. J.; Kwon, Y.; Li, Y.; Koper, M. T. M. Why (100) Terraces Break and Make Bonds: Oxidation of Dimethyl Ether on Platinum Single-Crystal Electrodes. J. Am. Chem. Soc. 2013, 135, 14329-14338.
5. Yang, J.; Calle-Vallejo, F.; Duca, M.; Koper, M. T. M. Electrocatalytic Reduction of Nitrate on a Pt Electrode Modified by p-Block Metal Adatoms in Acid Solution. ChemCatChem 2013, 5, 1773-1783.
6. Duca, M.; Rodriguez, P.; Yanson, A.; Koper, M. M. Selective Electrocatalysis on Platinum Nanoparticles with Preferential (100) Orientation Prepared by Cathodic Corrosion. Top. Catal. 2014, 57, 255-264.
7. Climent, V.; Feliu, J. Thirty Years of Platinum Single Crystal Electrochemistry. J. Solid State Electrochem. 2011, 15, 1297-1315.
8. Perez-Alonso, F. J.; Elkjær, C. F.; Shim, S. S.; Abrams, B. L.; Stephens, I. E. L.; Chorkendorff, I. Identical Locations Transmission Electron Microscopy Study of Pt/C Electrocatalyst Degradation During Oxygen Reduction Reaction. J. Power Sources 2011, 196, 6085-6091.
9. Bandarenka, A. S.; Hansen, H. A.; Rossmeisl, J.; Stephens, I. E. L. Elucidating the Activity of Stepped Pt Single Crystals for Oxygen Reduction. Phys. Chem. Chem. Phys. 2014, 16, 13625-13629.
10. Perez-Alonso, F. J.; McCarthy, D. N.; Nierhoff, A.; Hernandez-Fernandez, P.; Strebel, C.; Stephens, I. E. L.; Nielsen, J. H.; Chorkendorff, I. The Effect of Size on the Oxygen Electroreduction Activity of Mass-Selected Platinum Nanoparticles. Angew. Chem., Int. Ed. 2012, 51, 4641-4643.
11. Tritsaris, G. A.; Greeley, J.; Rossmeisl, J.; Nørskov, J. K. Atomic-Scale Modeling of Particle Size Effects for the Oxygen Reduction Reaction on Pt. Catal. Lett. 2011, 141, 909-913.
12. Solla-Gullon, J.; Vidal-Iglesias, F. J.; Lopez-Cudero, A.; Garnier, E.; Feliu, J. M.; Aldaz, A. Shape-Dependent Electrocatalysis: Methanol and Formic Acid Electrooxidation on Preferentially Oriented Pt Nanoparticles. Phys. Chem. Chem. Phys. 2008, 10, 3689-3698.
13. Lim, D.-H.; Wilcox, J. Mechanisms of the Oxygen Reduction Reaction on Defective Graphene-Supported Pt Nanoparticles from First-Principles. J. Phys. Chem. C 2012, 116, 3653-3660.
14. Calle-Vallejo, F.; Martínez, J. I.; García-Lastra, J. M.; Sautet, P.; Loffreda, D. Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers. Angew. Chem., Int. Ed. 2014, 53, 8316-8319.
15. Kitaura, K.; Morokuma, K. A New Energy Decomposition Scheme for Molecular Interactions within the Hartree-Fock Approximation. Int. J. Quantum Chem. 1976, 10, 325-340.
16. Umeyama, H.; Morokuma, K. The Origin of Hydrogen Bonding. An Energy Decomposition Study. J. Am. Chem. Soc. 1977, 99, 1316-1332.
17. Dupont, C.; Jugnet, Y.; Loffreda, D. Theoretical Evidence of PtSn Alloy Efficiency for CO Oxidation. J. Am. Chem. Soc. 2006, 128, 9129-9136.
18. Loffreda, D.; Delbecq, F.; Simon, D.; Sautet, P. Breaking the NO Bond on Rh, Pd, and Pd3Mn Alloy (100) Surfaces: A Quantum Chemical Comparison of Reaction Paths. J. Chem. Phys. 2001, 115, 8101-8111.
19. Hammer, B. Adsorption, Diffusion, and Dissociation of NO, N and O on Flat and Stepped Ru(0001). Surf. Sci. 2000, 459, 323-348.
20. Haubrich, J.; Loffreda, D.; Delbecq, F.; Sautet, P.; Jugnet, Y.; Becker, C.; Wandelt, K. Adsorption and Vibrations of α,β-Unsaturated Aldehydes on Pt(111) and Pt-Sn Alloy (111) Surfaces. 3. Adsorption Energy vs Adsorption Strength. J. Phys. Chem. C 2009, 114, 1073-1084.
21. Morin, C.; Simon, D.; Sautet, P. Density-Functional Study of the Adsorption and Vibration Spectra of Benzene Molecules on Pt(111). J. Phys. Chem. B 2003, 107, 2995-3002.
22. Morin, C.; Simon, D.; Sautet, P. Chemisorption of Benzene on Pt(111), Pd(111), and Rh(111) Metal Surfaces: A Structural and Vibrational Comparison from First Principles. J. Phys. Chem. B 2004, 108, 5653-5665.
23. Hammer, B.; Nørskov, J. K.; Bruce, C.; Gates, H. K. Theoretical Surface Science and Catalysis - Calculations and Concepts. Adv. Catal. 2000, 45, 71-129.
24. Kresse, G; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Phys. Rev. B 1996, 54, 11169-11186.
25. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1997, 78, 1396-1396.
26. Kresse, G; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method. Phys. Rev. B 1999, 59, 1758-1775.
27. Methfessel, M.; Paxton, A. T. High-precision Sampling for Brillouin-Zone Integration in Metals. Phys. Rev. B 1989, 40, 3616-3621.