高等学校化学学报

高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (12): 2354.

• 研究快报 • 上一篇    下一篇

NO在Rh(100),Rh(111)面上吸附与直接分解的密度泛函理论研究

涂学炎1,田凯1,2,戴树珊1   

  1. 1.云南大学化学与材料工程学院,昆明650091;2.云南民族大学化学与生物技术学院,昆明650031
  • 收稿日期:2005-09-07 出版日期:1905-03-14 发布日期:1905-03-14
  • 通讯作者: 田凯(1971年出生)，男，讲师，主要从事量子化学研究.E-mail:tiankai2@21cn.com
  • 基金资助:

    云南省自然科学基金(批准号：2004B0003M)资助.

Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces

TU Xue-Yan1,TIAN Kai1,2*,DAI Shu-Shan1   

  1. 1.Department of Chemistry and Material Engineering,Yunnan University,Kunming 650091,China;
    2.School of Chemistry and Biotechnology,Yunnan Nationalities University,Kunming 650031,China
  • Received:2005-09-07 Online:1905-03-14 Published:1905-03-14
  • Contact: TIAN Kai;E-mail:tiankai2@21cn.com

被引次数

32

摘要：

本文应用第一性原理的密度泛函(DFT)方法,使用DMol3计算程序,对NO在Rh(100)和Rh(111)面上的吸附与分解进行量化计算,力图解决NO在Rh(100)和Rh(111)面上的优选吸附位、直接分解的过渡态和活化能等重要问题.

关键词: 密度泛函理论；NO直接分解;Rh(100);Rh(111);过渡态, 密度泛函理论, NO直接分解, Rh(100), Rh(111), 过渡态

Abstract:

The chemisorption and direct decomposition of NO on Rh(100) and Rh(111) surfaces were studied by the density functional theory(DFT) with Dmol3 program.The calculation results show that for the Rh(100)surface,the bridge sites are found to be the preferred adsorption site,but for the Rh(111) surface,the three fold hollow(hcp) sites are found to be the most stable one; the transition states were confirmed for the direct decomposition of  NO on Rh(100) and Rh(111) surfaces by successful transition state search,and the activation energy are 161.91 kJ/mol for Rh(100) and 183.72 kJ/mol for Rh(111),respectively.

Key words: Density functional theory; Direct decomposition of NO; Rh(100) surface; Rh(111) surface; Transition state, Density functional theory, Direct decomposition of NO, Rh(100) surface, Rh(111) surface, Transition state

中图分类号: 

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