摘要
采用改进的LEPS势,通过求解广义本征方程计算了H_2+NW(001)表面反应的位能面。在N原子被吸附于W(001)表面的情况下,H_2分子以不同的方式接近于表面,通过位能面的计算以了解表面吸附原子与气相分子的反应途径与机理,并讨论其可行性和合理性。
A model potential of the modified LEPS method was used to describe the interaction of a gas molecule with an atom adsorbed on W(001) surface. The potential energy surface of the catalytic reaction was calculated by solving the generalized eigenvalue equation, and the reaction path was found by minimizing energy method. The potential energy surface and the reaction path show that for H2 approaching the W(001) surface with H-H bond perpendicular to the plane of the surface, the reaction of H2 with N-W(OOl) will not take place, but H2 molecular adsorbed state will be formed.If H-H bond is parallel to the plane of the surface, while mass of center of H2 or one H atom is perpendicularly approaching a hole site of the surface, on which a N atom is adsorbed. and two H atoms or another H atom is varying along the x axis or y axis, or x-y direction, the surface catalytic reaction will be happened. The surface catalytic reaction includes the dissociation of H2 under adsorbed state, the surface diffuseness of II atom, and the reaction of H with N atom to form NH molecule in gas phase and in adsorbed state.
