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本文采用改进的LEPS方法计算了H_2分子在Ni(110)表面的吸附位能面,结果表明H_2分子在表面吸附过程形成的吸附形态与分子接近表面的方式有关。分子垂直接近于表面时,仅有分子形态的吸附发生;而分子平行接近于表面时,可以形成分子吸附态和原子吸附态,表面吸附态的转变需要克服一个活化能为0.9～1.3eV的势垒。
In this paper, the improved LEPS method was used to calculate the adsorption potential energy surface of H_2 molecules on the surface of Ni (110). The results show that the adsorption morphology of H_2 molecules on the surface is related to the approach of molecules close to the surface. When the molecules are perpendicular to the surface, only the adsorption of the molecular species occurs; while the molecules are parallel to the surface, they can form the molecular adsorption state and the atomic adsorption state. The transformation of the surface adsorption state needs to overcome the potential of an activation energy of 0.9-1.3 eV base.