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学科主题物理化学
Modulating the reactivity of Pt-based catalysts for PEMFC: A First Principles Study
Su HY(苏海燕); Bao XH(包信和); Li WX(李微雪); Wei-Xue Li
会议名称14th International Congress on Catalysis
会议日期2008-07-13
2008-07-13
会议地点韩国
其他题名应用密度泛函理论调变PEMMC中Pt基催化剂的活性研究
页码248/1
ISSN89-9552665-5-1 93510
部门归属五室
主办者the International Association of Catalysis Societies and the Korean Institute of Chemical Engineers
英文摘要Low-temperature Polymer electrolyte membrane fuel cells (PEMFCs) have been regarded as one of the most promising candidates to produce heat and electricity, especially for electric vehicles or residential co-generation systems. However, the CO poison at the anode and the slow kinetics of the ORR at the cathode for Pt based-catalysts limit its widespread application, which motivated extensive research for more effective catalysts with CO tolerant, highly active and lower Pt loading, and/or highly selective for CO PROX. Density functional theory calculations have been used to screen Pt-based catalysts for PEMFC. It is found that the direct contact with Pt catalysts (so-called Pt-skin) is essential. The reactivity of Pt-skin catalysts towards the oxygen reduction reaction (ORR) and the hydrogen evolution reaction(HER) can be modulated by stepwise increase of Ni contents, which are accomplished by the modification of the reactivity through ligand and geometrical effects. The overall reactivity is however balanced by effective adsorption and desorption of adsorbates. Our calculations show that among various PtxNiy with Pt-skin, Pt3Ni is the catalyst with the highest overall reactivity. The present work indicates that it may be a good candidate for CO preferential oxidation(PROX) in excess of the hydrogen.
语种中文
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/112884
专题中国科学院大连化学物理研究所
通讯作者Wei-Xue Li
推荐引用方式
GB/T 7714
Su HY,Bao XH,Li WX,et al. Modulating the reactivity of Pt-based catalysts for PEMFC: A First Principles Study[C],2008:248/1.
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