A first principles study of the hydrogen reaction in alkaline media: OH effect

被引：7
作者：
Quaino, P. [1 ]
Arce, M. D. [1 ]
Santos, E. [2 ,3 ]
Schmickler, W. [2 ]
机构：
[1] Univ Nacl Litoral, Fac Ingn Quim, PRELINE, RA-3000 Santa Fe, Argentina
[2] Univ Ulm, Inst Theoret Chem, D-89069 Ulm, Germany
[3] Univ Nacl Cordoba, IFEG CONICET, Fac Matemat Astron & Fis, RA-5000 Cordoba, Argentina
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2012年 / 37卷 / 19期
关键词：
Hydrogen adsorption; DFT; Electrocatalyst; Alkaline media; SINGLE-CRYSTAL SURFACES; ELECTROCATALYSIS; ELECTROCHEMISTRY; OXIDATION; PLATINUM; EVOLUTION; ELECTRODES; CATALYSIS; DENSITY;
D O I：
10.1016/j.ijhydene.2011.12.103
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：
The effect of the electrolyte on the hydrogen electrode reaction (HER) has been investigated. As a starting point, we centered our studies on the Volmer reaction in alkaline media - H2O + e(-) -> H-ad + OH- - on a Pt(111) surface. The adsorption process of the reaction intermediate Had was investigated by quantum chemical calculations. Our analysis focused on the interaction of the OH and the Had with the electronic bands of the metal electrode. Copyright (C) 2011, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：14796 / 14800
页数：5
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