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本文应用CNDO方法研究了H_2CO在Ni(110)面上的分解反应。证明了金属镍使H_2CO对称禁阻的热分解反应变成了对称允许反应;讨论了H_2CO在Ni(110)面上的各种吸附模型;论证了卧式多中心吸附作为H_2CO分解的中间步骤。
In this paper, CNDO method was used to study the decomposition of H 2 CO on Ni (110) surface. It was proved that the thermal dissociation reaction of H_2CO symmetrically forbidden by metallic nickel turned into a symmetrical permissible reaction. Various adsorption models of H_2CO on Ni (110) surface were discussed. Horizontal multinuclear adsorption was demonstrated as an intermediate step for H_2CO decomposition.