Hydrogen oxidation reaction on Pd(111) electrode in alkaline media: Ab-initio DFT study of OH effects

被引：4

作者：

Mazher, Javed ^{[1
]}

Al-Odail, Faisal A. ^{[2
]}

机构：

[1] King Faisal Univ, Coll Sci, Dept Phys, Al Hasa 31982, Saudi Arabia

[2] King Faisal Univ, Coll Sci, Dept Chem, Al Hasa 31982, Saudi Arabia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1063卷

关键词：

Hydrogen oxidation reaction; Surface adsorbent; Ab-initio DFT; Electrocatalysis; Alkaline medium and Pd(111) electrode; DENSITY-FUNCTIONAL THEORY; PLATINUM; ADSORPTION; EVOLUTION; ELECTROCATALYSIS; CATALYSTS; PD; MONOLAYERS; EFFICIENT; METALS;

D O I：

10.1016/j.comptc.2015.03.026

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

OH effects on the hydrogen oxidation reaction, during a metallic surface electrocatalysis, have been studied by using density functional theory (DFT) based first principles methods. The hydrogen reaction is carried out on Pd(111) surface with the help of Tafel's hydrogen adsorption and Volmer's alkaline reactions. Both the reactions are investigated in detail by performing Broyden-Fletcher-Goldfarb-Shanno (BFGS) type structural relaxation analysis. Relative changes in structural free energies, hydrogen adsorption, water formation parameters and electronic structure of atomic orbitals corresponding to the palladium surface and adsorbent atoms are studied during the reaction. A significant change in local density of states of s-, p-, and d-band states of the involved entities is obtained in respect to before- and after-water-formation circumstances. Spectral variations in the local density of states (LDOS) are discussed vis-a-vis the HOR, hydrogen adsorption and validation of the presence of water. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：63 / 69

页数：7

共 49 条

[11] Theoretical studies on the adsorption and decomposition of H2O on Pd(111) surface [J].

Cao, Yilin ;

Chen, Zhao-Xu .

SURFACE SCIENCE, 2006, 600 (19) :4572-4583

[12] First principles study of N and H atoms adsorption and NH formation on Pd(111) and Pd3Ag(111) surfaces [J].

Chantaramolee, Bhume ;

Padama, Allan Abraham B. ;

Kasai, Hideaki ;

Budhi, Yogi Wibisono .

JOURNAL OF MEMBRANE SCIENCE, 2015, 474 :57-63

[13] Interfacial processes involving electrocatalytic evolution and oxidation of H2, and the role of chemisorbed H [J].

Conway, BE ;

Tilak, BV .

ELECTROCHIMICA ACTA, 2002, 47 (22-23) :3571-3594

[14] Electrocatalytic oxidation of hydrogen at platinum-modified polyaniline electrodes [J].

Croissant, MJ ;

Napporn, T ;

Leger, JM ;

Lamy, C .

ELECTROCHIMICA ACTA, 1998, 43 (16-17) :2447-2457

[15] The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis [J].

Dau, Holger ;

Limberg, Christian ;

Reier, Tobias ;

Risch, Marcel ;

Roggan, Stefan ;

Strasser, Peter .

CHEMCATCHEM, 2010, 2 (07) :724-761

[16] Electrocatalyst approaches and challenges for automotive fuel cells [J].

Debe, Mark K. .

NATURE, 2012, 486 (7401) :43-51

[17] Hydrogen futures: toward a sustainable energy system [J].

Dunn, S .

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2002, 27 (03) :235-264

[18] Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method [J].

Enkovaara, J. ;

Rostgaard, C. ;

Mortensen, J. J. ;

Chen, J. ;

Dulak, M. ;

Ferrighi, L. ;

Gavnholt, J. ;

Glinsvad, C. ;

Haikola, V. ;

Hansen, H. A. ;

Kristoffersen, H. H. ;

Kuisma, M. ;

Larsen, A. H. ;

Lehtovaara, L. ;

Ljungberg, M. ;

Lopez-Acevedo, O. ;

Moses, P. G. ;

Ojanen, J. ;

Olsen, T. ;

Petzold, V. ;

Romero, N. A. ;

Stausholm-Moller, J. ;

Strange, M. ;

Tritsaris, G. A. ;

Vanin, M. ;

Walter, M. ;

Hammer, B. ;

Hakkinen, H. ;

Madsen, G. K. H. ;

Nieminen, R. M. ;

Norskov, J. K. ;

Puska, M. ;

Rantala, T. T. ;

Schiotz, J. ;

Thygesen, K. S. ;

Jacobsen, K. W. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2010, 22 (25)

[19] Study of O2 and OH adsorption energies on Pd-Cu alloys surface with a quantum chemistry approach [J].

Fouda-Onana, F. ;

Savadogo, O. .

ELECTROCHIMICA ACTA, 2009, 54 (06) :1769-1776

[20] Alloy catalysts designed from first principles [J].

Greeley, J ;

Mavrikakis, M .

NATURE MATERIALS, 2004, 3 (11) :810-815

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