催化学报

催化学报 ›› 2008, Vol. 29 ›› Issue (8): 683-686.

• 研究论文 • 上一篇    下一篇

Pt(111)和Pt3Ni(111)表面上CO催化氧化反应的密度泛函理论研究

苏海燕1,2,李微雪1,包信和1   

  1. 1 中国科学院大连化学物理研究所催化基础国家重点实验室, 辽宁大连 116023; 2 中国科学院研究生院, 北京 100049
  • 收稿日期:2008-08-25 出版日期:2008-08-25 发布日期:2012-06-20

Density Functional Theory Study of CO Catalytic Oxidation on Pt(111) and Pt3Ni(111) Surfaces

SU Haiyan1,2, LI Weixue1*, BAO Xinhe1*   

  1. 1 State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, Liaoning, China; 2 Graduate University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2008-08-25 Online:2008-08-25 Published:2012-06-20

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899

被引次数

8

摘要： 采用密度泛函理论,对Pt(111)和Pt3Ni(111)表面上CO和O的单独吸附、共吸附以及CO的氧化反应进行了系统的研究. 结果表明, Pt3Ni(111)表面上CO的吸附弱于Pt(111)表面, O的吸附明显强于Pt(111)表面. 两个表面表现出相似的CO催化氧化活性. 表面Ni的存在不但稳定了O的吸附,同时也降低了过渡态O的能量.

关键词: 密度泛函理论, 一氧化碳, 氧化, 铂, 镍

Abstract: CO and O adsorption and co-adsorption and CO oxidation on Pt(111) and Pt3Ni(111) surfaces were studied systematically by density functional theory calculations. Compared with CO and O adsorption on the Pt(111) surface, adsorption on the Pt3Ni(111) surface is slightly destabilized for CO but stabilized significantly for O. Both surfaces have similar reactivity for CO oxidation. The presence of surface Ni atoms stabilizes oxygen not only at the initial state but also at the transition state on the Pt3Ni(111) surface.

Key words: density functional theory, carbon monoxide, oxidation, platinum, nickle