Ab-initio study on the hydrogen storage in h-BN monolayers doped with Mn and Fe transition metals

Abstract

Two-dimensional (2D) materials are being explored for hydrogen storage purpose attributable to their large surface area. Using first principles based DFT calculations, we investigate structural and electronic properties of transition metals especially Mn and Fe decorated hexagonal boron nitride (h-BN) monolayers. The adsorption energies were found to be −3.24 eV and −2.89 eV for Mn and Fe doped h-BN monolayers, respectively. Up to 3H2 molecules can reasonably adsorbed on the surface of Mn and Fe doped h-BN monolayers with a comparable average adsorption energy of −1.49 eV and −1.65 eV, respectively. Moreover, Mn and Fe doped h-BN monolayers show chemisorption on H2 molecules and H-H bond is dissociated. Our findings suggest significant insights for using Mn and Fe doped h-BN monolayers as hydrogen storage candidates.