| Ni(1)，NiB(2),NiB2(1),(NiB+1)(1)吸附C2H4的理论研究 |
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| 引用本文： | 方志刚,王娟.Ni(1)，NiB(2),NiB2(1),(NiB+1)(1)吸附C2H4的理论研究[J].辽宁科技大学学报,2001,24(1). |
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| 作者姓名： | 方志刚 王娟 |
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| 摘 要： | 用密度泛函方法对NiC2H4，NiBC2H4，(NiB+1)C2H4，NiB2C2H4进行较高水平的理论计算，发现硼的加入可以提高反应的活性和选择性，C2H4的吸附方式是两个碳原子同时与镍原子相连.
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| 关 键 词： | 原子簇NiB (NiB+1) 吸附 C2H4 |
Study of C2H4 Absorption on Ni，NiB,NiB2,(NiB+1) |
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| FANG Zhi-gang,WANG Juan.Study of C2H4 Absorption on Ni，NiB,NiB2,(NiB+1)[J].Journal of University of Science and Technology Liaoning,2001,24(1). |
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| Authors: | FANG Zhi-gang WANG Juan |
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| Abstract: | DFT method was performed on the series of NiC2H4，NiBC2H4,(NiB+1)C2H4，NiB2C2H4 molecules. It was found that the additional boron can abate reaction and improve activity and selectivity.The mode of adsorption of C2H4 molecule is that two C atoms both bonded with the Ni atom. |
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