摘要
用DFT方法对NiC2 H2 ,NiBC2 H2 ,(NiB+1)C2 H2 ,NiB2 C2 H2 进行高水平的量子化学计算 ,发现硼的加入可以缓和反应 ;C2 H2 的活化程度主要取决于镍原子上d电子的布居数 .
DFT method was performed on the series of NiC 2H 2,NiBC 2H 2,(NiB +1 )C 2H 2,NiB 2C 2H 2 molecules. It was found that the additional boron can abate reaction and improve activity and selectivity. Active degree of C 2H 2 is mainly decided by the population of d electrons for nickel atom.
出处
《鞍山科技大学学报》
2000年第6期401-405,共5页
Journal of Anshan University of Science and Technology
关键词
镍-硼原子簇
吸附
乙炔
Ni-B clusters
adsorption
C_(2)H_(2)
