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采用改进的ＬＥＰＳ势，通过求解广义本征方程计算了Ｏ２＋Ｃ－Ｎｉ（１００）表面反应的势能面．在碳原子被吸附于Ｎｉ（１００）表面的情况下，氧分子以不同的方式接近表面，通过势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．
With the improved LEPS potential, the potential energy surface of O2 + C-Ni (100) surface reaction was calculated by solving the generalized eigenvalue equation. In the case of carbon atoms adsorbed on the Ni (100) surface, the oxygen molecules approach the surface in different ways and the potential energy surface is calculated to understand the reaction pathway and mechanism of surface adsorption of atoms and gas molecules.