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

Herein, the hydrogen storage competency of vanadium-decorated biphenylene (Bi+V) 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 -0.7 eV/H-2). The diffusion energy barrier value of 1.75 eV lowers the chances of metal clustering. The complex binds 5H(2) 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 (AIMD) and phonon dispersions validates structural integrity at higher temperatures suggesting the excellent storage properties of this material at room temperature. (c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.