表面反应的位能面研究

A Study on the Potential Energy Surface for Surface Catalysis Reaction

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.

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.