| 表面反应的位能面研究 |
| |
| 引用本文： | 周鲁,刘红卫,滕礼坚.表面反应的位能面研究[J].四川大学学报(工程科学版),1991(2). |
| |
| 作者姓名： | 周鲁 刘红卫 滕礼坚 |
| |
| 作者单位： | 成都科技大学应用化学系，成都科技大学应用化学系，成都科技大学四川大学720所 |
| |
| 摘 要： | 本文采用改进的 LEPS 势,通过求解广义本征方程计算了 H_2+N-W(001)表面反应的位能面,在 N 原子吸附于 W(001)表面上的情况下,H_2分子以垂直和平行于表面的方式接近于表面,通过位能面计算,了解表面吸附原子与气相双原子分子的反应途径及机理,并讨论其可行性和合理性.
|
| 关 键 词： | 分子催化 位能面 H_2+N-W(001)反应 |
A Study on the Potential Energy Surface for Surface Catalysis Reaction |
| |
| Zhou Lu Liu Hongwei Teng Lijian.A Study on the Potential Energy Surface for Surface Catalysis Reaction[J].Journal of Sichuan University (Engineering Science Edition),1991(2). |
| |
| Authors: | Zhou Lu Liu Hongwei Teng Lijian |
| |
| Affiliation: | Zhou Lu Liu Hongwei Teng Lijian |
| |
| Abstract: | A modified LEPS mothed is used to discribe the interaction potential of a gas moleeule with an atom adsorbed on W(001)surface.The potential energy surface has been calculated by solving generalized eigenvalue equation. The potential energy surface and reaction path show that when H_2, approaching the W(001)surface with H-H bond perpendicular to the plane of the surface,the reaction of H_2.with N-W(001)will not take place,but the H_2 molecular adsorbed state will be formed.If H-H bond parallels to the plane of the surface,when one H atom is perpendicularly approaching a hole site,on which a N atom is adsorbed,and another is varying along the X axis or Y axis,and X=Y direction,the surface catalysis reaction will happen and NH adsorbed stated will be shaped. |
| |
| Keywords: | molecular catalysis potential enengy sucface H_2+N-W(001)reaction |
| 本文献已被 CNKI 等数据库收录！ |
|
