| NO在Rh(100),Rh(111)面上吸附与直接分解的密度泛函理论研究 |
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| 引用本文： | 涂学炎,田凯,戴树珊.NO在Rh(100),Rh(111)面上吸附与直接分解的密度泛函理论研究[J].高等学校化学学报,2005,26(12):2354-2356. |
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| 作者姓名： | 涂学炎 田凯 戴树珊 |
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| 作者单位： | 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 |
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| 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.
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| 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 |
| 文章编号： | 0251-0790（2005）12-2354-03 |
| 收稿时间： | 09 7 2005 12:00AM |
| 修稿时间： | 2005-09-07 |
Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces |
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| TU Xue-Yan,TIAN Kai,DAI Shu-Shan.Density Functional Study of NO Adsorption and Direct Decomposition on Rh(100) and Rh(111) Surfaces[J].Chemical Research In Chinese Universities,2005,26(12):2354-2356. |
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| Authors: | TU Xue-Yan TIAN Kai DAI Shu-Shan |
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| Institution: | 1.Department of Chemistry and Material Engineering,Yunnan University,Kunming 650091,China;
2.School of Chemistry and Biotechnology,Yunnan Nationalities University,Kunming 650031,China |
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| Abstract: | The chemisorption and direct decomposition of NO on Rh(100) and Rh(111) surfaces were studied by the density functional theory(DFT) with Dmol~(3) 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. |
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| Keywords: | Rh(100) Rh(111) |
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