A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer

A simple structure of porous boron-nitride-carbon (PBNC) monolayer is designed based on porous graphene (PG), and electronic properties and hydrogen adsorption properties of PBNC have been studied by using first principles. The band gap of PBNC is 2.38 eV based on HSE06 functional, which is smaller than that of PG. A Li atom could be strongly attached to PBNC monolayer with the binding energy of -2.31 eV, Li-decorated PBNC unit cell can adsorb at most twelve H2 molecules with the adsorption energy of -0.26 eV/H2, and hydrogen gravimetric density can reach 13.81 wt%. At 300 K, ab initio MD simulation results show two H2 escape from Li-PBNC layer, one H2 is dissociated into two hydrogen atoms, while Li-PBNC can still store 10.73 wt% of H2 molecules.

Automated summary

The electronic properties and hydrogen adsorption capabilities of a porous boron-nitride-carbon (PBNC) monolayer were studied using first principles, revealing high hydrogen storage density and stability.