Abstract：In this paper, using the plane waves ultrasoft pseudopotential method which base on the first principles of DFT, we have studied the effect of C, Si, Ge, Sn and Pb alloying on the electronic structure and dehydrogenation properties of VH2. The calculated results show that the generation heating of V-C, V-Si, V-Ge, V-Sn and V-Pballoyare lower than those of pure VH2 alloy, and the electron density of Ef fermi level increases, exhibiting that the structural stability become weaken thus the hydrogen desorption property of VH2 can be improved. Moreover, the computed results of Mulliken populations and electron density of V-H bond also demonstrate that the interaction between V and H atom decrease, also exhibiting that the hydrogen desorption property of VH2 improve. At the same time, the calculated results find that the Mulliken population of V-s orbital increase whereas those of V-d orbital decrease, related to enhanced dehydrogenation property alloyed by C, Si, Ge, Sn and Pb.
李荣, 罗小玲, 梁国明, 付文升. 合金化对VH2解氢性能的影响[J]. 化学学报, 2011, 69(11): 1327-1336.
LI Rong, LUO Xiao-Ling, LIANG Guo-Ming, FU Wen-Sheng. Influence of Dopants on the Dehydrogenation Properties of VH2. Acta Chimica Sinica, 2011, 69(11): 1327-1336.