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采用密度泛函广义梯度近似(GGA)的PW91方法,用全电子基组DNP对Wn(n=2–5)及W-Mo团簇几何结构进行优化,计算团簇电子结构参数,考察H2分子在W团簇上的吸附行为,并计算W4、W2Mo2团簇吸附H2分子的Mulliken电荷布居。结果表明:Wn(n=2–5)团簇为共价性成键特点,吸附H2分子的吸附能在0.02068 eV–1.9552 eV之间;Fukui指数分析发现合适的W、Mo比例,可降低团簇活性;Mulliken电荷布居说明H2分子在W-Mo团簇上的吸附不稳定。
PW91 method with density functional generalized gradient approximation (GGA) was used to optimize the geometry of Wn (n = 2-5) and W-Mo clusters by using all-electron group DNP. The electronic structure parameters of the clusters were calculated and the H2 molecule The adsorption behavior of W molecules on W clusters was calculated and the Mulliken charges of W molecules adsorbed on W2 and Mo clusters were calculated. The results show that the Wn (n = 2-5) clusters are characterized by covalent bonding, and the adsorption energy of H2 molecules is between 0.02068 eV and 1.9552 eV. The analysis of the Fukui index shows that the appropriate ratio of W and Mo can reduce the size of clusters Cluster activity. The Mulliken charge population indicates that the H2 molecule is not stable on the W-Mo cluster.