| H2在镍表面吸附活化作用的量子化学研究 |
| |
| 引用本文： | 方志刚 王娟. H2在镍表面吸附活化作用的量子化学研究[J]. 辽宁大学学报(自然科学版), 1999, 26(2): 161-166 |
| |
| 作者姓名： | 方志刚 王娟 |
| |
| 作者单位： | [1]鞍山钢铁学院应用化学系 [2]鞍山钢铁学院分析测试中心 |
| |
| 摘 要： | 用ＤＦＴ方法对Ｎｉｎ－Ｈ２（ｎ＝１，２）进行高水平的计算，结果发现Ｈ２分子在镍表面是一个Ｈ原子与一个镍原子键合，这各吸附模式既有利于Ｈ２分子的活化也有利于体系的稳定性。
|
| 关 键 词： | 吸附 活化 量子化学 氢分子 加氢反应 镍表面 |
Study on H 2 Absorption on Nickel Surface with DFT Method |
| |
| FANG Zhigang. Study on H 2 Absorption on Nickel Surface with DFT Method[J]. Journal of Liaoning University(Natural Sciences Edition), 1999, 26(2): 161-166 |
| |
| Authors: | FANG Zhigang |
| |
| Affiliation: | FANG Zhigang Department of Applied Chemistry,Anshan Iron and Steel Institute,Anshan 114002 WANG Juan Analysis Center of Anshan Iron and Steel Institute,Anshan 114002 LIU Ning 160 Nanal 38611tropps Institute,Huludao 125001 |
| |
| Abstract: | By using of DFT method to calculate Ni n-H 2(n=1,2),it shows that, If hydrogen molecule was adsorbed to the surface of nickel, one hydrogen atom was bounded with one nickel atom. Not only does this type of adsorption activate hydrogen molecule, but also stabilize the whole system. |
| |
| Keywords: | Density function theory (DFT) vibrtating frequency bond order charge. |
| 本文献已被 CNKI 维普 等数据库收录！ |
