| Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr2O4 （100） Surface |
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| 作者姓名： | XU Xiang-Lan ;CHEN Zhan-Hong ;CHEN Wen-Kai ;LI Jun-Qian |
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| 作者单位： | Department of Chemistry，Fuzhou University，Fuzhou 350108，China，Department of Information Technology，Fujian Education College，Fuzhou 350001，China，Department of Chemistry，Fuzhou University，Fuzhou 350108，China |
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| 基金项目： | Supported by the National Natural Science Foundation of China （No. 20673019）; the Important Special Foundation of Fujian Province （No. 2005HZ01-2-6）, and the Natural Education Deparunent Foundation of PhD Unit （No. 20050386003） |
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| 摘 要： | Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu^2＋, Cr^3＋ and bridge Cr^3＋ sites （b-Cr^3＋） on the normal spinel CuCr2O4 （100） surface has been carried out by density functional theory calculations. The results show that the formed N-down and O-down NO dimers are negatively charged. The formation of stable O-down dimers on the surface leads to the great elongation of N-O bond, which contributes to the NO reduction. The transition-state calculations indicate that the decomposition of O-down NO dimer at the b-Cr^3＋ site is most favorable and N2O is the major reduction product.
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| 关 键 词： | 氧化氮二聚物 铬铁铜矿 界面 吸附 |
Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr_2O_4 (100) Surface |
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| XU Xiang-Lan,;CHEN Zhan-Hong,;CHEN Wen-Kai,;LI Jun-Qian.Theoretical Study of NO Dimer Adsorption and Dissociation on the CuCr_2O_4 (100) Surface[J].Chinese Journal of Structural Chemistry,2008,27(8):927-932. |
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| Authors: | XU Xiang-Lan CHEN Zhan-Hong CHEN Wen-Kai LI Jun-Qian |
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| Institution: | [1]Department of Chemistry, Fuzhou University, Fuzhou 350108, China [2]Department of Information Technology, Fujian Education College, Fuzhou 350001, China |
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| Abstract: | Theoretical simulation of the adsorption and dissociation of two NO molecules at the Cu2+, Cr3+ and bridge Cr3+ sites (b-Cr3+) on the normal spinel CuCr2O4 (100) surface has been carried out by density functional theory calculations. The results show that the formed N-down and O-down NO dimers are negatively charged. The formation of stable O-down dimers on the surface leads to the great elongation of N–O bond, which contributes to the NO reduction. The transition-state calculations indicate that the decomposition of O-down NO dimer at the b-Cr3+ site is most favorable and N2O is the major reduction product. |
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| Keywords: | NO dimer copper chromite (CuCr2O4) (100) surface |
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