Mg原子修饰的封闭型六硼烷B6H62-储氢性质的研究

利用密度泛函理论的方法研究了Mg原子修饰的封闭型六 硼烷B₆H₆^2-吸附氢的性能. Mg可以稳定地结合在B₆H₆^2-上, 它可以吸附六个氢分子. 电荷转移所导致的Mg周围电场的增强和体系更大的偶极矩使 得MgB₆H₆^2-比MgB₆H₆具有更好的储氢性能, 储氢密度达到11.1 wt%, 氢分子的平均结合能在0.23 eV/H₂至0.34 eV/H₂之间. 结果表明可以通过控制金属-有机物体系的电荷态来增强电场, 进而改善其储氢性能. 关键词： 6H₆^2-团簇')" href="#">MgB₆H₆^2-团簇 密度泛函理论(DFT) 储氢性能 电荷态

Hydrogen storage of Mg-decorated closo-hexaborate B6H62-

Hydrogen storage capacity of Mg-decorated closo-hexaborate B₆H₆^2- has been studied using density functional theory. The binding strength of Mg atom is sufficiently large to ensure the stability of MgB₆H₆^2-. Each Mg atom can adsorb six H₂ molecules. Moreover, the larger dipole moment combined with enhanced electrostatic field around the Mg atom originates from the charge transfer from B₆H₆^2- to Mg, accounting for the higher adsorption capacity of MgB₆H₆^2- than that of MgB₆H₆. Hydrogen storage capacity of MgB₆H₆^2- can be up to 11.1 wt% with an average binding energy between 0.23 eV and 0.34 eV. The electrostatic field around the Mg atom can be enhanced by controlling the charge state of the metal-organic complex, thereby significantly improving the hydrogen adsorption capacity.
Keywords： 6H₆^2- cluster')" href="#">MgB₆H₆^2- cluster density functional theory (DFT) hydrogen storage capability charge states