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学科主题: 物理化学
题名: Modulating the reactivity of Pt-based catalysts for PEMFC: A First Principles Study
作者: Su HY(苏海燕) ;  Bao XH(包信和) ;  Li WX(李微雪)
会议名称: 14th International Congress on Catalysis
会议日期: 2008-07-13
出版日期: 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
通讯作者: Wei-Xue Li
ISSN: 89-9552665-5-1 93510
部门归属: 五室
主办者: the International Association of Catalysis Societies and the Korean Institute of Chemical Engineers
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
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/112884
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Su HY,Bao XH,Li WX. Modulating the reactivity of Pt-based catalysts for PEMFC: A First Principles Study[C]. 见:14th International Congress on Catalysis. 韩国. 2008-07-13.
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