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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 .
The high-level quantum chemistry calculation of NiC2H2, NiBC2H2, (NiB + 1) C2H2 and NiB2C2H2 by DFT shows that the addition of boron can ease the reaction. The activation of C2H2 mainly depends on the d-electron The number of occupancy.