| Comparative Study of Hypophosphite H2PO2^- Adsorption on Ni（111） and Ag（111） Surfaces by DFT |
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| 引用本文： | 曾跃,欧利辉,李则林,肖小明,夏绍喜.Comparative Study of Hypophosphite H2PO2^- Adsorption on Ni（111） and Ag（111） Surfaces by DFT[J].中国化学,2007,25(9):1246-1252. |
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| 作者姓名： | 曾跃 欧利辉 李则林 肖小明 夏绍喜 |
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| 作者单位： | Education Ministry Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research,College of Chemistry．and Chemical Engineering,Hunan Normal University,Changsha,Hunan 410081,China |
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| 基金项目： | Project supported by the National Natural Science Foundaiion of china （No. 20673103）. |
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| 摘 要： | Surface structures and electronic properties of hypophosphite H2PO2^- on Ni（111） and Ag（111） surfaces were investigated by means of density functional theory at B3LYP/6-31 ＋ ＋G（d,p） level. The most stable structure was that in which the H2PO2^- adsorbs with its two P--O bonds faced to the substrate surface. The results of the Mulliken population analysis showed that because of the subtle difference of electron configuration, the adsorption energy was larger on the Ni surface than on the Ag surface, and the amounts of both donation and back donation were larger on the Ni（111） surface than on the Ag（111） surface. There were more negative Mulliken charge transfer from H2PO2^- to substrate clusters on Ni surface than on Ag surface and more positive Mulliken charges on P atom in Ni4H2PO2^- than in Ag4H2PO2^-, which means that P atom in Ni4H2PO2^- is easily attacked by a nucleophile such as OH . Thus, H2PO2^- is more easily oxidated on Ni（111） surface than on Ag（111） suface. These results indicated that the silver surface is inactive for the oxidation reaction of the hypophosphite anion.
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| 关 键 词： | 密度函数 次磷酸盐 吸附作用 银元素 |
| 修稿时间： | 2006-09-01 |
Comparative Study of Hypophosphite H2PO2^- Adsorption on Ni（111） and Ag（111） Surfaces by DFT |
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| ZENG Yue,OU Li-Hui, LI Ze-Lin, XlAO Xiao-aing, XlA Shao-Xi.Comparative Study of Hypophosphite H2PO2^- Adsorption on Ni（111） and Ag（111） Surfaces by DFT[J].Chinese Journal of Chemistry,2007,25(9):1246-1252. |
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| Authors: | ZENG Yue OU Li-Hui LI Ze-Lin XlAO Xiao-aing XlA Shao-Xi |
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| Institution: | Education Ministry Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research, College of Chemistry. and Chemical Engineering, Hunan Normal University, Changsha, Hunan 410081, China |
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| Abstract: | Surface structures and electronic properties of hypophosphiteon Ni(111) and Ag(111) surfaces were investigated by means of density functional theory at B3LYP/6‐31++G(d,p) level. The most stable structure was that in which theadsorbs with its two P–O bonds faced to the substrate surface. The results of the Mulliken population analysis showed that because of the subtle difference of electron configuration, the adsorption energy was larger on the Ni surface than on the Ag surface, and the amounts of both donation and back donation were larger on the Ni(111) surface than on the Ag(111) surface. There were more negative Mulliken charge transfer from H2PO?2 to substrate clusters on Ni surface than on Ag surface and more positive Mulliken charges on P atom in Ni4H2PO?2 than in Ag4H2PO?2, which means that P atom in Ni4H2PO?2 is easily attacked by a nucleophile such as OH?. Thus, H2PO?2 is more easily oxidated on Ni(111) surface than on Ag(111) suface. These results indicated that the silver surface is inactive for the oxidation reaction of the hypophosphite anion. |
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| Keywords: | density functional theory hypophosphite nickel silver adsorption |
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