Mg Decorated Boron doped Graphene for Hydrogen Storage: A DFT Method

Abstract

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom with Boron doped graphene sheet. The average binding energy extracted in the range-0.566 to -0.687 eV/H2.Partial density of states of complex system shows s and d orbitals of H2 molecule and Mg atom at -0.1eV overlaps of main peaks indicates strong hybridizing and binding of s and d orbitals of H2 and Mg atom respectively. The gravimetric capacity of studied complex system reaching approximately 8.26 wt% hydrogen.HOMO & LUMO study shows stability of complex system.DOS investigation reveals the electronic density of states of complex system.

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

“…So far, different doped-decorated graphene systems have been studied for hydrogen storage with promising results [ 54 , 55 , 60 , 91 , 93 , 107 , 126 , 128 , 137 , 138 , 139 , 140 , 141 , 142 , 143 , 144 , 145 ]. In this approach, the doping atoms are embedded in the graphene structure, while the decorating atoms are deposited on the doped graphene sheet.…”

“…In this approach, the doping atoms are embedded in the graphene structure, while the decorating atoms are deposited on the doped graphene sheet. For instance, the use of Mg-decorated B-doped graphene for hydrogen storage was examined by using local-density approximation (LDA) methods [ 137 ]. The adsorption of six H 2 molecules on a Mg-decorated B-doped graphene corresponds to a computed adsorption energy of −0.55 eV/H 2 , making this material a good candidate for hydrogen storage.…”