Tailoring Hydrogen Adsorption and Desorption Properties of Li doped SV Monolayer h-BN Systems using Ab-Initio Calculations

This study uses DFT (Density Functional Theory) technique to examine the H2 storage on Li-decorated h-BN monolayer. The results of DFT proven that Li doped h-BN system can hold up to 9H2 with the adsorption energy lie in between -0.31eV to -0.24eV/H2 at ambient condition However, the calculated average adsorption energy for 9H2 is-0.240eV/H2 with hydrogen storage capacity of 5.96 wt. %, which is according to the United States Department of Energy (USDOE). Partial Density of State (PDOS) computed for each configuration to provide additional justifications for the H2 storage on Li-doped h-BN monolayer. The hybridization shows a significant interaction between hydrogen molecules (H2) and Li atom, and most of their hybrid peaks was observed in the energy range from -7.5 eV to -1 eV. Moreover, the H2 desorption simulations achieved via the ab initio molecular dynamics (MD). The computed desorption temperature TD is 306 °K which is a suitable operating temperature. Hence our research demonstrates that Li-doped h-BN is a thermally stable and viable hydrogen storage material for hydrogen storage systems.