Hydrogen adsorption on Li metal in boron-substituted graphene: An ab initio approach

Abstract The characteristics of hydrogen adsorption on Li metal atoms dispersed on graphene with boron substitution is investigated including Li clustering, hydrogen bonding characteristics, and the open metal states of Li adatom using density functional theory calculations. It is found that Li atoms are well dispersed on boron-substituted graphene and can form the (2 × 2) pattern because clustering of Li atoms is hindered by the repulsive Coulomb interaction between Li atoms. One Li adatom dispersed on the double side of graphene can absorb up to 8 hydrogen molecules corresponding to a 13.2% hydrogen storage capacity. In addition, the adsorption behaviors of non-hydrogen atoms such as C and B are calculated to determine whether Li atoms can remain as the open metal state in boron-substituted graphene.