Conceptual surface electrochemistry and new redox descriptors

Journal of Physical Chemistry C

Volumn 118, Issue 33, 2014, Pages 19023-19031

  Filhol, J S ^a,b   Doublet, M L ^a,b  

^a CNRS   (France)

^b CNRS FR3459   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CAPACITANCE; ELECTRIC FIELDS; ELECTROMECHANICAL COUPLING; MOLECULAR ORBITALS;

CONCEPTUAL DENSITY FUNCTIONAL THEORY; ELECTROCHEMICAL ACTIVITIES; ELECTROCHEMICAL PARAMETERS; ELECTROCHEMICAL POTENTIAL; ELECTROCHEMICAL PROCESS; MOLECULAR ORBITAL THEORY; STRUCTURAL POLARIZATION; SURFACE ELECTROCHEMISTRY;

ELECTROCHEMISTRY;

EID: 84906536569     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp502296p     Document Type: Article

References (46)

1. Anderson, A. B.; Kang, D. B. Quantum Chemical Approach to Redox Reactions Including Potential Dependence: Application to a Model for Hydrogen Evolution from Diamond J. Phys. Chem. A 1998, 102, 5993-5996
2. Filhol, J. S.; Bocquet, M. L. Charge Control of the Water Monolayer/Pd Interface Chem. Phys. Lett. 2007, 438, 203-207
3. Filhol, J. S.; Neurock, M. Elucidation of the Electrochemical Activation of Water over Pd by First Principles Angew. Chem., Int. Ed. 2006, 45, 402-406
4. Lozovoi, A. Y.; Alavi, A. Reconstruction of Charged Surfaces: General Trends and a Case Study of Pt(110) and Au(110) Phys. Rev. B 2003, 68, 245416
5. Otani, M.; Sugino, O. First-Principles Calculations of Charged Surfaces and Interfaces: A Plane-Wave Nonrepeated Slab Approach Phys. Rev. B 2006, 73, 115407
6. Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
7. Andreussi, O.; Dabo, I.; Marzari, N. Revised Self-Consistent Continuum Solvation in Electronic-Structure Calculations J. Chem. Phys. 2012, 136, 064102
8. Schnur, S.; Gross, A. Challenges in the First-Principles Description of Reactions in Electrocatalysis Catal. Today 2011, 165, 129-137
9. Yeh, K. Y.; Janik, M. J. Density Functional Theory-Based Electrochemical Models for the Oxygen Reduction Reaction: Comparison of Modeling Approaches for Electric Field and Solvent Effects J. Comput. Chem. 2011, 32, 3399-3408
10. Comas-Vives, A.; Bandlow, J.; Jacob, T. Ab Initio Study of the Electrochemical H2so4/Pt(111) Interface Phys. Chem. Chem. Phys. 2013, 15, 992-997
11. Cheng, J.; Sprik, M. Alignment of Electronic Energy Levels at Electrochemical Interfaces Phys. Chem. Chem. Phys. 2012, 14, 11245-11267
12. Filhol, J. S.; Combelles, C.; Yazami, R.; Doublet, M. L. Phase Diagrams for Systems with Low Free Energy Variation: A Coupled Theory/Experiments Method Applied to Li-Graphite J. Phys. Chem. C 2008, 112, 3982-3988
13. Modern Charge-Density Analysis; Springer: New York, 2012.
14. Filhol, J. S.; Simon, D.; Sautet, P. Understanding the High Activity of a Nanostructured Catalyst Obtained by a Deposit of Pd on Ni: First Principle Calculations J. Am. Chem. Soc. 2004, 126, 3228-3233
15. Geerlings, P.; De Proft, F. Conceptual Dft: The Chemical Relevance of Higher Response Functions Phys. Chem. Chem. Phys. 2008, 10, 3028-3042
16. Ayers, P. W.; Weitao, Y.; J, B. L., Fukui Function. In Chemical Reactivity Theory: A Density Functional View; Chattaraj, P. K., Ed.; CRC Press Inc.: Boca Raton, FL, 2009; p 255.
17. Hammer, B.; Norskov, J. K. Electronic Factors Determining the Reactivity of Metal Surfaces Surf. Sci. 1995, 343, 211-220
18. Mamatkulov, M.; Filhol, J. S. Intrinsic Electrochemical and Strain Effects in Nanoparticles J. Phys. Chem. C 2013, 117, 2334-2343
19. Schmickler, W.; Santos, E. Interfacial Electrochemistry; Oxford University Press: New York, 1996.
20. Filhol, J. S.; Doublet, M. L. An Ab Initio Study of Surface Electrochemical Disproportionation: The Case of a Water Monolayer Adsorbed on a Pd(111) Surface Catal. Today 2013, 202, 87-97
21. Mamatkulov, M.; Filhol, J. S. An Ab Initio Study of Electrochemical Vs. Electromechanical Properties: The Case of Co Adsorbed on a Pt(111) Surface Phys. Chem. Chem. Phys. 2011, 13, 7675-7684
22. Parr, R. G.; Yang, W. T. Density Functional-Approach to the Frontier-Electron Theory of Chemical-Reactivity J. Am. Chem. Soc. 1984, 106, 4049-4050
23. Chermette, H. Chemical Reactivity Indexes in Density Functional Theory J. Comput. Chem. 1999, 20, 129-154
24. Geerlings, P.; De Proft, F.; Langenaeker, W. Conceptual Density Functional Theory Chem. Rev. 2003, 103, 1793-1873
25. Yang, W. T.; Parr, R. G. Hardness, Softness, and the Fukui Function in the Electronic Theory of Metals and Catalysis Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723-6726
26. Li, Y.; Evans, J. N. S. The Fukui Function-a Key Concept Linking Frontier Molecular-Orbital Theory and the Hard-Soft-Acid-Base Principle J. Am. Chem. Soc. 1995, 117, 7756-7759
27. Reiss, H. The Fermi Level and the Redox Potential J. Phys. Chem. 1985, 89, 3783-3791
28. Bultinck, P.; Cardenas, C.; Fuentealba, P.; Johnson, P. A.; Ayers, P. W. How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States J. Chem. Theory Comput. 2014, 10, 202-210
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
30. Blochl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
31. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
32. Leung, T. C.; Kao, C. L.; Su, W. S.; Feng, Y. J.; Chan, C. T. Relationship between Surface Dipole, Work Function and Charge Transfer: Some Exceptions to an Established Rule Phys. Rev. B 2003, 68, 195408
33. Wang, X. J.; Vanderbilt, D. First-Principles Perturbative Computation of Dielectric and Born Charge Tensors in Finite Electric Fields Phys. Rev. B 2007, 75, 115116
34. Gonze, X.; Lee, C. Dynamical Matrices, Born Effective Charges, Dielectric Permittivity Tensors, and Interatomic Force Constants from Density-Functional Perturbation Theory Phys. Rev. B 1997, 55, 10355-10368
35. Yahia, Ben M.; Lemoigno, F.; Beuvier, T.; Filhol, J. S.; Richard-Plouet, M.; Brohan, L.; Doublet, M. L. Updated References for the Structural, Electronic, and Vibrational Properties of TiO2(B) Bulk Using First-Principles Density Functional Theory Calculations J. Chem. Phys. 2009, 130, 204501
36. Feynman, R. P. Forces in Molecules Phys. Rev. 1939, 56, 340-343
37. Bonnet, N.; Dabo, I.; Marzari, N. Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies Electrochim. Acta 2014, 121, 210-214
38. Komeda, T.; Kim, Y.; Fujita, Y.; Sainoo, Y.; Kawai, M. Local Chemical Reaction of Benzene on Cu(110) Via Stm-Induced Excitation J. Chem. Phys. 2004, 120, 5347-5352
39. Fall, C. J.; Binggeli, N.; Baldereschi, A. Work Functions and Surface Charges at Metallic Facet Edges Phys. Rev. B 2002, 66, 075405
40. Jia, J. F.; Inoue, K.; Hasegawa, Y.; Yang, W. S.; Sakurai, T. Variation of the Local Work Function at Steps on Metal Surfaces Studied with Stm Phys. Rev. B 1998, 58, 1193-1196
41. Dalverny, A. L.; Filhol, J. S.; Doublet, M. L. Interface Electrochemistry in Conversion Materials for Li-Ion Batteries J. Mater. Chem. 2011, 21, 10134-10142
42. Prezzi, D.; Eberlein, T. A. G.; Filhol, J. S.; Jones, R.; Shaw, M. J.; Briddon, P. R.; Oberg, S. Optical and Electrical Properties of Vanadium and Erbium in 4H-SiC Phys. Rev. B 2004, 69, 193202
43. Filhol, J.-S.; Simon, D.; Sautet, P. Ethylene Adsorption and Coadsorption with H on Pd(110) from First Principles J. Phys. Chem. B 2003, 107, 1604-1615
44. Baldelli, S.; Markovic, N.; Ross, P.; Shen, Y. R.; Somorjai, G. Sum Frequency Generation of CO on (111) and Polycrystalline Platinum Electrode Surfaces: Evidence for Sfg Invisible Surface Co J. Phys. Chem. B 1999, 103, 8920-8925
45. Luo, J. S.; Tobin, R. G.; Lambert, D. K. Electric-Field Screening in an Adsorbed Layer-Co on Pt(111) Chem. Phys. Lett. 1993, 204, 445-450
46. Filhol, J.-S. Solides et interfaces: des outils de modélisation et d'analyse de la complexité en matière condensée, HDR Habilitation Dissertation, Université Montpellier 2, Montpellier, France 2010.