PH in Grand Canonical Statistics of an Electrochemical Interface

Journal of Physical Chemistry C

Volumn 120, Issue 51, 2016, Pages 29135-29143

  Hansen, Martin Hangaard ^a,b   Rossmeisl, Jan ^a  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRODES; ENTROPY; MAXIMUM ENTROPY METHODS; MOLECULAR DYNAMICS; SCALES (WEIGHING INSTRUMENTS);

AB INITIO MOLECULAR DYNAMICS; ATOMIC-SCALE MODEL; DIFFERENTIAL CAPACITY; ELECTROCHEMICAL INTERFACE; ELECTRODE POTENTIALS; FIRST PRINCIPLES METHOD; HYDROGEN ELECTRODES; LIQUID STRUCTURES;

ELECTROCHEMICAL ELECTRODES;

EID: 85014646212     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.6b09019     Document Type: Article

References (57)

1. Schlögl, R. Sustainable Energy Systems: The Strategic Role of Chemical Energy Conversion Top. Catal. 2016, 59, 772-786 10.1007/s11244-016-0551-9
2. Dunn, B.; Kamath, H.; Tarascon, J.-M. Electrical Energy Storage for the Grid: A Battery of Choices Science 2011, 334, 928-935 10.1126/science.1212741
3. 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 10.1016/j.apcatb.2004.06.021
4. Koper, M.; Wieckowski, A. Fuel Cell Catalysis: A Surface Science Approach; The Wiley Series on Electrocatalysis and Electrochemistry; Wiley: New York; 2009.
5. Calle-Vallejo, F.; Koper, M. T. First-Principles Computational Electrochemistry: Achievements and Challenges Electrochim. Acta 2012, 84, 3-11 10.1016/j.electacta.2012.04.062
6. Hori, Y.; Murata, A.; Takahashi, R. Formation of Hydrocarbons in the Electrochemical Reduction of Carbon Dioxide at a Copper Electrode in Aqueous Solution J. Chem. Soc., Faraday Trans. 1 1989, 85, 2309-2326 10.1039/f19898502309
7. 2 to Hydrocarbons at Copper J. Electroanal. Chem. 2006, 594, 1-19 10.1016/j.jelechem.2006.05.013
8. Sheng, W.; Gasteiger, H. A.; Shao-Horn, Y. Hydrogen Oxidation and Evolution Reaction Kinetics on Platinum: Acid vs Alkaline Electrolytes J. Electrochem. Soc. 2010, 157, B1529-B1536 10.1149/1.3483106
9. Markovic, N. M.; Sarraf, S. T.; Gasteiger, H. A.; Ross, P. N. Hydrogen Electrochemistry On Platinum Low-Index Single-Crystal Surfaces in Alkaline Solution J. Chem. Soc., Faraday Trans. 1996, 92, 3719-3725 10.1039/FT9969203719
10. Durst, J.; Siebel, A.; Simon, C.; Hasche, F.; Herranz, J.; Gasteiger, H. A. New Insights into the Electrochemical Hydrogen Oxidation and Evolution Reaction Mechanism Energy Environ. Sci. 2014, 7, 2255-2260 10.1039/c4ee00440j
11. 2-Pt Interfaces Science 2011, 334, 1256-1260 10.1126/science.1211934
12. Zheng, J.; Sheng, W.; Zhuang, Z.; Xu, B.; Yan, Y. Universal Dependence of Hydrogen Oxidation and Evolution Reaction Activity of Platinum-Group Metals on pH and Hydrogen Binding Energy Sci. Adv. 2016, 2, e1501602 10.1126/sciadv.1501602
13. 2 Electroreduction in the Presence of Halides ACS Catal. 2016, 6, 2136-2144 10.1021/acscatal.5b02550
14. Schnur, S.; Groß, A. Properties of Metal-water Interfaces Studied from First Principles New J. Phys. 2009, 11, 125003 10.1088/1367-2630/11/12/125003
15. Nielsen, M.; Björketun, M. E.; Hansen, M. H.; Rossmeisl, J. Towards First Principles Modeling of Electrochemical Electrode-Electrolyte Interfaces Surf. Sci. 2015, 631, 2-7 10.1016/j.susc.2014.08.018
16. 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 10.1002/anie.200502540
17. Otani, M.; Sugino, O. First-Principles Calculations of Charged Surfaces and Interfaces: A Plane-Wave Nonrepeated Slab Approach Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 115407 10.1103/PhysRevB.73.115407
18. Taylor, C. D.; Wasileski, S. A.; Filhol, J.-S.; Neurock, M. First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential from Atomic and Electronic Structure Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 165402 10.1103/PhysRevB.73.165402
19. Taylor, C.; Kelly, R. G.; Neurock, M. Theoretical Analysis of the Nature of Hydrogen at the Electrochemical Interface between Water and a Ni(111) Single-Crystal Electrode J. Electrochem. Soc. 2007, 154, F55-F64 10.1149/1.2431326
20. Skulason, E.; Karlberg, G. S.; Rossmeisl, J.; Bligaard, T.; Greeley, J.; Jonsson, H.; Nørskov, J. K. Density Functional Theory Calculations for the Hydrogen Evolution Reaction in an Electrochemical Double Layer on the Pt(111) Electrode Phys. Chem. Chem. Phys. 2007, 9, 3241-3250 10.1039/B700099E
21. Jinnouchi, R.; Anderson, A. B. Electronic Structure Calculations of Liquid-Solid Interfaces: Combination of Density Functional Theory and Modified Poisson-Boltzmann Theory Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 245417 10.1103/PhysRevB.77.245417
22. Rossmeisl, J.; Skúlason, E.; Björketun, M. E.; Tripkovic, V.; Nørskov, J. K. Modeling the Electrified Solid-Liquid Interface Chem. Phys. Lett. 2008, 466, 68-71 10.1016/j.cplett.2008.10.024
23. McCrum, I. T.; Janik, M. J. pH and Alkali Cation Effects on the Pt Cyclic Voltammogram Explained Using Density Functional Theory J. Phys. Chem. C 2016, 120, 457-471 10.1021/acs.jpcc.5b10979
24. Bonnet, N.; Marzari, N. First-Principles Prediction of the Equilibrium Shape of Nanoparticles under Realistic Electrochemical Conditions Phys. Rev. Lett. 2013, 110, 086104 10.1103/PhysRevLett.110.086104
25. Todorova, M.; Neugebauer, J. Extending the Concept of Defect Chemistry from Semiconductor Physics to Electrochemistry Phys. Rev. Appl. 2014, 1, 014001 10.1103/PhysRevApplied.1.014001
26. Zeng, Z.; Greeley, J. Characterization Of Oxygenated Species At Water/Pt(111) Interfaces From DFT Energetics And XPS Simulations Nano Energy 2016, 29, 369 10.1016/j.nanoen.2016.05.044
27. Zhao, M.; Anderson, A. B. Predicting pH Dependencies Of Electrode Surface Reactions In Electrocatalysis Electrochem. Commun. 2016, 69, 64-67 10.1016/J.Elecom.2016.06.001
28. Rossmeisl, J.; Chan, K.; Ahmed, R.; Tripkovic, V.; Björketun, M. E. pH in Atomic Scale Simulations of Electrochemical Interfaces Phys. Chem. Chem. Phys. 2013, 15, 10321-10325 10.1039/C3cp51083b
29. Gould, H.; Tobochnik, J. Statistical and Thermal Physics: With Computer Applications; Princeton University Press: Princeton, NJ, 2010.
30. Bengtsson, L. Dipole Correction For Surface Supercell Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 12301-12304 10.1103/Physrevb.59.12301
31. Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jónsson, H. Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode J. Phys. Chem. B 2004, 108, 17886-17892 10.1021/Jp047349j
32. Rossmeisl, J.; Nørskov, J. K.; Taylor, C. D.; Janik, M. J.; Neurock, M. Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111) J. Phys. Chem. B 2006, 110, 21833-21839 10.1021/Jp0631735
33. Hansen, M. H.; Jin, C.; Thygesen, K. S.; Rossmeisl, J. Finite Bias Calculations to Model Interface Dipoles in Electrochemical Cells at the Atomic Scale J. Phys. Chem. C 2016, 120, 13485-13491 10.1021/acs.jpcc.6b00721
34. Kolb, D. M. Electrochemical Surface Science Angew. Chem., Int. Ed. 2001, 40, 1162-1181 10.1002/1521-3773(20010401)40:7<1162::AID-ANIE1162>3.0.CO;2-F
35. Trasatti, S. The Absolute Electrode Potential: An Explanatory Note (Recommendations 1986) Pure Appl. Chem. 1986, 58, 955 10.1351/pac198658070955
36. Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Real-Space Grid Implementation of the Projector Augmented Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 035109 10.1103/PhysRevB.71.035109
37. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dulak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. A. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method J. Phys.: Condens. Matter 2010, 22, 253202 10.1088/0953-8984/22/25/253202
38. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 7413-7421 10.1103/PhysRevB.59.7413
39. Larsen, A. H.; Vanin, M.; Mortensen, J. J.; Thygesen, K. S.; Jacobsen, K. W. Localized Atomic Basis Set in the Projector Augmented Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 195112 10.1103/PhysRevB.80.195112
40. Kötz, E.; Neff, H.; Müller, K. A UPS, XPS, and Work Function Study of Emersed Silver, Platinum, and Gold Electrodes J. Electroanal. Chem. Interfacial Electrochem. 1986, 215, 331-344 10.1016/0022-0728(86)87026-7
41. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Dinola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690 10.1063/1.448118
42. Valleau, J. P.; Cohen, L. K. Primitive Model Electrolytes J. Chem. Phys. 1980, 72, 5935-5941 10.1063/1.439092
43. Hamelin, A.; Sottomayor, M.; Silva, F.; Chang, S.-C.; Weaver, M. J. Cyclic Voltammetric Characterization of Oriented Monocrystalline Gold Surfaces in Aqueous Alkaline Solution J. Electroanal. Chem. Interfacial Electrochem. 1990, 295, 291-300 10.1016/0022-0728(90)85023-X
44. Wang, T.; Liu, L.; Zhu, Z.; Papakonstantinou, P.; Hu, J.; Liu, H.; Li, M. Enhanced Electrocatalytic Activity for Hydrogen Evolution Reaction from Self-Assembled Monodispersed Molybdenum Sulfide Nanoparticles on an Au Electrode Energy Environ. Sci. 2013, 6, 625-633 10.1039/C2EE23513G
45. Rodriguez, P.; Feliu, J. M.; Koper, M. T. Unusual Adsorption State of Carbon Monoxide on Single-Crystalline Gold Electrodes in Alkaline Media Electrochem. Commun. 2009, 11, 1105-1108 10.1016/j.elecom.2009.03.018
46. Perez, J.; Gonzalez, E. R.; Villullas, H. M. Hydrogen Evolution Reaction on Gold Single-Crystal Electrodes in Acid Solutions J. Phys. Chem. B 1998, 102, 10931-10935 10.1021/jp9831987
47. Chen, A.; Lipkowski, J. Electrochemical and Spectroscopic Studies of Hydroxide Adsorption at the Au(111) Electrode J. Phys. Chem. B 1999, 103, 682-691 10.1021/jp9836372
48. Roudgar, A.; Groß, A. Water Bilayer on the Pd/Au(111) Overlayer System: Coadsorption and Electric Field Effects Chem. Phys. Lett. 2005, 409, 157-162 10.1016/j.cplett.2005.04.103
49. Schnur, S.; Groß, A. Challenges in the First-Principles Description of Reactions in Electrocatalysis Catal. Today 2011, 165, 129-137 10.1016/j.cattod.2010.11.071
50. - Chemisorption on the Catalytic Properties of Gold Single Crystal Surfaces for Oxygen Reduction in Alkaline Solutions J. Electroanal. Chem. 1996, 403, 169-181 10.1016/0022-0728(95)04389-6
51. Climent, V.; Coles, B. A.; Compton, R. G. Laser-Induced Potential Transients on a Au(111) Single-Crystal Electrode. Determination of the Potential of Maximum Entropy of Double-Layer Formation J. Phys. Chem. B 2002, 106, 5258-5265 10.1021/jp020054q
52. Schmickler, W. A Jellium-Dipole Model for the Double Layer J. Electroanal. Chem. Interfacial Electrochem. 1983, 150, 19-24 10.1016/S0022-0728(83)80185-5
53. García-Aráez, N.; Climent, V.; Feliu, J. M. Potential-Dependent Water Orientation on Pt(111) Stepped Surfaces from Laser-Pulsed Experiments Electrochim. Acta 2009, 54, 966-977 10.1016/j.electacta.2008.08.016
54. Eminyan, M.; Rubin, K. Introduction à la simulation des systèmes physiques: Un manuel interactif pour comprendre la physique par l'informatique; InterEditions: Paris, 1994.
55. Climent, V.; Coles, B. A.; Compton, R. G. Laser Induced Current Transients Applied to a Au(111) Single Crystal Electrode. A General Method for the Measurement of Potentials of Zero Charge of Solid Electrodes J. Phys. Chem. B 2001, 105, 10669-10673 10.1021/jp012402e
56. Harrison, J.; Randles, J.; Schiffrin, D. The entropy of formation of the mercury-aqueous solution interface and the structure of the inner layer J. Electroanal. Chem. Interfacial Electrochem. 1973, 48, 359-381 10.1016/S0022-0728(73)80369-9
57. Benderskii, V.; Velichko, G. Temperature jump in electric double-layer study J. Electroanal. Chem. Interfacial Electrochem. 1982, 140, 1-22 10.1016/0368-1874(82)85295-7