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期刊论文
Methane activation by naked Ni0 atom: a theoretical study
Chemical Physics Letters 355(2002)233-240，-0001，（）：
The reactions between Ni (d101S) and CH4 have been carried out at the B3LYP/6-311+G(2d, 2p) and B3LYP/6-311++G(3df,2p) theoretical levels. The reaction path in which the intermediates transfer from one to another viatransition state is rationalized by their structures and natural bond orbital analysis. The reactions of Ni＋CH4→NiCH2＋H2, Ni＋CH4→NiCH3+H and Ni+CH4→NiH+CH3 are predicted to be endothermic, and the reactionNi+CH4→NiH+CH3 is the easiest to occur.
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