MOLECULAR DYNAMICS OF HYDROGEN STORAGE IN TI-DECORATED BORON DOPED GRAPHENE

Abstract

Hydrogen adsorption on Titanium-decorated Boron doped Graphene (Ti-BDG) is studied by using molecular dynamics simulations. Boron doped Graphene is modelled by using TERSOFF potential. Non bonded interactions are calculated by using Lennard‒Jones 12-6 potential. Effect of Boron concentration on mechanical properties of graphene is also studied. With increase in the Boron concentration the strength of graphene sheet decreases, while there is no significant effect of Ti decoration on the tensile strength of boron doped graphene. Calculations show that Adsorption energy of 0.3 eV per hydrogen molecule, the gravimetric density of 10.4 wt.%, 5.5 wt.% and 2.7 wt. % was obtained at the temperatures of 77 K, 233 K and 300 K with the hydrogen pressure of 25 bars, 60 and 80 bars respectively.