First-Principles Study of Hydrogen Storage on Boron-Based Organometallic Nanostructures

Hydrogen storage materials for applications in the mobile industry must meet some stringent requirements: the gravimetric and volumetric densities should be high, the kinetics should be fast, and the thermodynamics should be such that the hydrogen adsorption and desorption can take place at near ambient conditions. Solid state materials provide a new choice for hydrogen storage. It was demonstrated that the doping of alkali metal atoms on fullerene C60 remarkably enhances the molecular hydrogen capacity of fullerenes. Because the exterior of boron-basedorganometallic nanostructures has a higher reactivity than that of fullerenes, it is highly desirable to investigate the functionalization of the B12C48 nanocage by alkali metal atoms [1- 4]. We report the theoretical study of the adsorption of a series of alkali metal atoms on the B12C48 nanocage and adsorption of hydrogen molecules to alkali metal atoms