The Oreticat Research Of Borohydride Hydrolysis On Bimetal Surface

Hydrogen is an environmental—friendly energy which is possible to form a recyclable energy system through the combination of hydrogen and other kind of clean energy. This new system is able to solve the energy crisis in the future as well as the polllution resulted from the traditional energy sources.In our first part, first-principles density functional theorycalculations are used to investigate the adsorption and dissociation of borohydride (BH4-) on different alloy systems. Our results suggest that the proportion of the Iratoms on surfaceaffects the adsorption configurations of BH4-ad. The 1Ir-2Ir2Ni-Ni (111) surface has been found as the most beneficial for dissociation of BH4-ad.Wealso establisheda correlation between the relativeadsorption energies of BH4-ad and the d-band center of the metal surface.In the second part, we concern about the influence of the environment where BH4-ad hydrolysis. In the presence of H2O molecules, the adsorption energies of BH4-ad on all systems would decrease due to interaction between BH4-ad and H2Oad, while the effect of the H2O will be weakened by the OH-ad on surface because of hydrogen bonding between OH-ad and H2Oad.Finally, we studied the reaction mechanism of hydrolysis of BH4- on Ru (11 1) and Ru-Ni alloys by density functional theory. The geometries of all species in the reaction system were optimized in this work. What's more, we calculated the adsorption energies of possible species by DFT and we find the reaction barriers of possible elementary reactions by NEB in this work.