An ab-initio analysis of the hydrogen storage behaviour of V doped Si2BN nanotube

Abstract

Within the context of density functional theory (DFT), the investigation of the functionalization of vanadium (V) on Si2BN nanotube and process of hydrogen molecule adsorption upon V-doped Si2BN nanotube were conducted. It investigated optimized configurations and charge transfer, including interactions with H2 molecules According to our findings, the energy after adsorption of the single V-functionalized Si2BN nanotube is −6.67 eV (PBE) and −7.43 eV (vdW). V-functionalized Si2BN nanotube binds H2 more strongly (−0.78 eV PBE, −0.76 eV vdW) than reported studies. Our results show that the V-doped Si2BN nanotube are highly responsive to the existence of H2 molecules. We studied H2 adsorption on V-doped Si2BN nanotubes, revealing a maximum capacity of five molecules. V-doped Si2BN nanotubes hold potential for hydrogen storage intermediate. The storage capacity of the complex is an impressive 3.02 wt%, achieved through the adsorption of 5H2 molecules on each V-atom. Our findings reveal Si2BN nanotubes with V atoms hold promise for efficient hydrogen storage as an intermediate application.