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本文用CNDO/2方法,选择Ni_5、Ni_6原子簇模拟Ni(100)的三个典型位置,对CO的吸附情况和CO在Ni表面解离为活性碳原子的方式进行了研究,进而探讨了甲烷化反应的机理。
In this paper, CNDO / 2 method was used to simulate the Ni (subscript 5) and Ni_6 clusters at three typical sites of Ni (100). The CO adsorption and CO dissociation on the Ni surface were investigated. The mechanism of the reaction.