Carbon doping of B6N6 monolayer can improve its hydrogen storage performance effectively: A theoretical study

Abstract

In this paper, a new two-dimensional B6N6 monolayer is investigated as a type of promising material for hydrogen storage. The average binding energy between Lithium and BN monolayer will be significantly increased from 0.80 eV to 2.42 eV and the metal agglomeration is also effectively avoided by the substitution of one nitrogen atom with one carbon atom. We use Density functional computations to check the hydrogen adsorption properties and find up to ten hydrogen molecules will be adsorbed on the double side Lithium decorated BNC monolayer with the adsorption energy of per H2 from 0.19 eV to 0.27 eV. The maximum storage gravimetric capacity of hydrogen can reach to 11.1 wt%. Meanwhile, the molecular dynamics (MD) calculations confirm that the 10H2@Li-decorated BNC structure is still thermodynamic stable. In addition, the simulation results of Grand Canonical Monte Carlo (GCMC) further prove that the hydrogen gravimetric density (HGD) is expected to reach to 7.48 wt% at room temperature (298 K).