DFT study on hydrogen storage of Be or V modified boron-doped porous graphene

Abstract

Based on density functional theory, the hydrogen storage performance of boron-doped porous graphene modified with beryllium or vanadium metal was studied. By changing the doping amount of boron and the doping sites, it was found that metals have the highest adsorption energy on B16-PG and B22-PG doped with a pair of boron atoms and two pairs, respectively. Be2–B16-PG and Be2–B22-PG can adsorb six hydrogen molecules, the corresponding hydrogen storage capacities are 7.30 wt% and 7.40 wt%, respectively. V2–B16-PG can adsorb up to ten hydrogen molecules, with the hydrogen storage energy reaching 8.07 wt%. This shows that boron doping can effectively improve the hydrogen storage performance of the system.