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
