| 镍及镍、硼原子簇吸附C2H2的量子化学研究 |
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| 引用本文： | 方志刚,王娟.镍及镍、硼原子簇吸附C2H2的量子化学研究[J].鞍山科技大学学报,2000,23(6):401-405. |
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| 作者姓名： | 方志刚 王娟 |
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| 作者单位： | [1]鞍山钢铁学院化学工程学院，辽宁鞍山114002 [2]鞍山钢铁学院分析测试中心，辽宁鞍山114002 |
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| 摘 要： | 用DFT方法对NiC2H2，NiBC2H2，(NiB^ 1)C2H2，NiB2C2H2进行高水平的量子化学计算，发现硼的加入可以缓和反应；C2H2的活化程度主要取决于镍原子上d电子的布居数．
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| 关 键 词： | 镍-硼原子簇 吸附 乙炔 |
DFT Study of C_2H_2 Adsorption on Ni, Ni-B Clusters |
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| FANG Zhi?gang ,WANG Juan.DFT Study of C_2H_2 Adsorption on Ni, Ni-B Clusters[J].Journal of Anshan University of Science and Technology,2000,23(6):401-405. |
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| Authors: | FANG Zhi?gang WANG Juan |
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| Institution: | FANG Zhi?gang 1,WANG Juan 2 |
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| Abstract: | DFT method was performed on the series of NiC 2H 2,NiBC 2H 2,(NiB +1 )C 2H 2,NiB 2C 2H 2 molecules. It was found that the additional boron can abate reaction and improve activity and selectivity. Active degree of C 2H 2 is mainly decided by the population of d electrons for nickel atom. |
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| Keywords: | Ni-B clusters adsorption C_2H |
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