Superior hydrogen storage capacity of Vanadium decorated biphenylene (Bi+V): A DFT study

Abstract

Herein, the hydrogen storage competency of vanadium-decorated biphenylene (BiþV) has been investigated using Density Functional Theory simulations. The metal atom interacts with biphenylene with a binding energy value of 2.49 eV because of charge transfer between V 3d and C 2p orbitals. The structure and electronic properties are studied in terms of adsorption energy values, the spin-polarized partial density of states (PDOS), band structure plots, and charge transfer analysis. The Kubas-type interactions lead to average hydrogen adsorption energy values of 0.51 eV/H 2 which fulfills DOE-US criteria (0.2 e0.7 eV/H 2 ). The diffusion energy barrier value of 1.75 eV lowers the chances of metal clustering. The complex binds 5H2 on each V-atom resulting in a storage capacity of 7.52 wt % with an average desorption temperature of 595.96 K. The ab-initio molecular dynamics