The First Principles Study of Hydrogen Adsorption on Ni-Decorated LiB(001) Surface

【摘要】 Tie hydrogen adsorption on the one and three Ni-decorated LiB（001） 2×2 surface is investigated by the first principles study.It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom,and form a covalent bond of NiB and an ionic bond of NiLi on the surface.Four H₂ molecules can adsorb on the oneNi-decorated LiB（001） surface,and the average adsorption energy is in a range from-0.35 to-0.58eV/H₂.The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H₂.Then,we show that three Ni atoms can be decorated on the LiB（001）2×2 surface,and form a Ni₃B nano cluster on the surface,which agrees with experimental results.Three Nidecorated LiB（001） can adsorb up to six H₂ molecules,indicating that the Ni-decorated LiB（001） system might be a promising hydrogen storage material.更多还原

【Abstract】 Tie hydrogen adsorption on the one and three Ni-decorated LiB（001） 2×2 surface is investigated by the first principles study.It is demonstrated that Ni atoms are preferentially adsorbed on the top B atom,and form a covalent bond of NiB and an ionic bond of NiLi on the surface.Four H₂ molecules can adsorb on the oneNi-decorated LiB（001） surface,and the average adsorption energy is in a range from-0.35 to-0.58eV/H₂.The charge population analysis shows that the dipole moments on the Ni decorated surface is responsible for the polarization and adsorption of H₂.Then,we show that three Ni atoms can be decorated on the LiB（001）2×2 surface,and form a Ni₃B nano cluster on the surface,which agrees with experimental results.Three Nidecorated LiB（001） can adsorb up to six H₂ molecules,indicating that the Ni-decorated LiB（001） system might be a promising hydrogen storage material.更多还原