氧在C－Ni（100）表面反应动力学的研究──Ⅰ．势能面特征

DYNAMICAL STUDY OF REACTION OF OXYGEN MOLECULE WITH CARBON ATOM ADSORBED ON Ni(100) SURFACE Ⅰ. POTENTIAL ENERGY SURFACES

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．

model LEPS potential has been used to describe the nit6raction ofa oxygen mOlecule with the carbon atom adsorbed on Ni (100) surface,which was determined by solving the generalized eigenvalue equation.The potential energy suifaces show that the O, approaching the Ni(100)face with O-O bond parallel to the crystal face is more favourable tothe chemisorption of atom dissociation, carbon dioxide and carbon monoxide. But a higher barrier occurrs in the atom dissociation process,anda lower one in the (CO + O) dissociation. In addition, there exists possiblya tiny barrier of 0.1 eV in the reaction path of formation of chemisorption states [CO]i and [O]s on Ni(100) surface.