Origin of Low CO2 Selectivity on Platinum in the Direct Ethanol Fuel Cell

被引：142

作者：

Kavanagh, Richard ^{[1
]}

Cao, Xiao-Ming ^{[1
]}

Lin, Wen-Feng ^{[1
]}

Hardacre, Christopher ^{[1
]}

Hu, P. ^{[1
]}

机构：

[1] Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, Antrim, North Ireland

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 07期

基金：

英国工程与自然科学研究理事会;

关键词：

density functional calculations; electrochemistry; fuel cells; heterogeneous catalysis; platinum; INITIO MOLECULAR-DYNAMICS; ELECTROCHEMICAL OXIDATION; TRANSITION; ELECTROOXIDATION; DISSOCIATION; SPECTROSCOPY; REDUCTION; ELECTRODE; KINETICS; METHANOL;

D O I：

10.1002/anie.201104990

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Calculated answer: First-principles calculations have been applied to calculate the energy barrier for the key step in CO formation on a Pt surface (see picture; Pt blue, Pt atoms on step edge yellow) to understand the low CO 2 selectivity in the direct ethanol fuel cell. The presence of surface oxidant species such as O (brown bar) and OH (red bar) led to an increase of the energy barrier and thus an inhibition of the key step. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：1572 / 1575

页数：4

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