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镍及镍、硼原子簇吸附C₂H₂的量子化学研究

DFT Study of C₂H₂ Adsorption on Ni, Ni-B Clusters

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【Author】 FANG Zhi?gang 1,WANG Juan 2 (1.School of Chemical Engineering,Anshan Institute of I.& S.Technology,Anshan 114002,China; 2.Center for Testing and Analysis,Anshan Institute of I.& S.Technology,Anshan 114002,China)

【机构】鞍山钢铁学院化学工程学院!辽宁鞍山114002；鞍山钢铁学院分析测试中心!辽宁鞍山114002；

【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 .更多还原

【Abstract】 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.更多还原