Exploring Fuel Cell Cathode Materials: A High Throughput Calculation Approach

被引：12

作者：

Gavartin, J. L. ^{[1
]}

Sarwar, M. ^{[2
]}

Papageorgopoulos, D. C. ^{[3
]}

Gunn, D. ^{[3
]}

Garcia, S. ^{[2
]}

Perlov, A. ^{[1
]}

Krzystala, A. ^{[1
]}

Ormsby, D. L. ^{[1
]}

Thompsett, D. ^{[2
]}

Goldbeck-Wood, G. ^{[1
]}

Andersen, A. ^{[1
]}

French, S. ^{[2
]}

机构：

[1] Accelrys Ltd, 334 Cambridge Sci Pk, Cambridge CB4 0WN, England

[2] Johnson Matthey Technol Ctr, Reading RG4 9NH, Berks, England

[3] CMR Fuel Cells Ltd, Harston Mill, Cambridge CB22 7GG, England

来源：

PROTON EXCHANGE MEMBRANE FUEL CELLS 9 | 2009年 / 25卷 / 01期

关键词：

OXYGEN REDUCTION REACTION; PT3CO NANOPARTICLES; ENHANCED ACTIVITY; METAL-SURFACES; ELECTROCATALYSTS; REACTIVITY; ADSORPTION; ORIGIN; STRAIN;

D O I：

10.1149/1.3210689

中图分类号：

O646 [电化学、电解、磁化学];

学科分类号：

081704 ;

摘要：

A high throughput calculation methodology and plane wave density functional theory is applied to simultaneously assess surface stability of Pt3Co, Pd3Co and Pt3Ag alloys and their catalytic activity with respect to the oxygen reduction reaction (ORR). It is argued that mechanical surface strain introduced by alloying is an important factor controlling a materials catalytic activity along with chemical modification of the near-surface layers.

引用

页码：1335 / 1344

页数：10

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