摘要
用密度泛函DFT方法对NiCO ,Ni2 CO(A)和Ni2 CO(B)单配位络合物进行量子化学的计算 .对CO在Ni金属催化剂上可能的吸附模式以及C≡O叁键活化的微观机理进行分析 .发现CO在镍上有两种吸附方式 :立式顶位吸附和卧式吸附 ;CO的活化程度与吸附方式密切相关 。
DFT method was performed on the series of NiCO,Ni 2CO(A) and Ni 2CO(B) single_coodination compound.The possible modes of adsorption of CO on nickel and activable micro_mechanism of C≡O triple bond were analysed.It was found that there were two modes of adsorption on nickel:the stereo_top_site adsorption and the side_on adsorption.Active degree of CO is mainly decided by the mode of adsortpion.The side_on adsorption CO on nickel metal catalyst was advantageous to activate CO.
出处
《鞍山科技大学学报》
2003年第5期374-377,共4页
Journal of Anshan University of Science and Technology
