Stability of Pt-Ru Alloy for Anode Catalyst in PEFC Fuel Cell: A Density Functional Theory Study

被引：3
|
作者：
Alam, Md. Khorshed [1 ]
Takaba, Hiromitsu [1 ]
机构：
[1] Kogakuin Univ, Fac Engn, Dept Environm & Energy Chem, Hachioji, Tokyo 1920015, Japan
来源：
COMPUTATIONAL STUDIES ON BATTERY AND FUEL CELL MATERIALS | 2014年 / 61卷 / 13期
关键词：
METHANOL OXIDATION; AD-ATOMS; RUTHENIUM; ELECTROCATALYSIS; ELECTROOXIDATION; ENHANCEMENT; PLATINUM; PT/RU; NMR;
D O I：
10.1149/06113.0001ecst
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
It is well known that Pt-Ru alloy exhibits a promising catalytic activity for fuel cells. In this work we present density functional theory (DFT) study of the randomly mixed Pt-Ru alloys and discussed its stability based on the relative position of Pt and Ru atoms. The structures are modelled as five layer slabs because the ratio of surface atoms comparable with that for clusters about 3 nm sizes. The top surface fully covered by the Pt atom exhibits highest stability compared with other randomly mixed Pt-Ru alloys. We also discuss here the probability of Pt-Ru bond ratio (MPt-Ru/MPt-Ru+MPt-Pt) in the Pt-Ru alloy decreases with increasing the surface atom ratio (surface atom/Total number of atom), which is compared with available X-ray absorption fine structure data.
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页码：1 / 6
页数：6
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