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利用一系列原子簇模型Ni_xCo_(3-x)B_2(x=1～3)对Ni-Co-B非晶态合金的电子结构进行了SCC-DV-Xa计算.结果表明,Ni-B非晶态合金的催化加氢活性可通过Co的引入而得到改进.结合EXAFS和活性试验的结果,得出Ni和Co对非晶态Ni-Co-B合金的结构的稳定性有一种协同作用的结论.
The electronic structures of Ni-Co-B amorphous alloys were calculated by using a series of atomic cluster models Ni_xCo_ (3-x) B_2 (x = 1 ~ 3). The results show that Ni- The catalytic hydrogenation activity of the state alloy can be improved by the introduction of Co.According to the results of EXAFS and the activity test, it is concluded that Ni and Co have a synergistic effect on the structural stability of the amorphous Ni-Co-B alloy .