An ab-initio analysis of the hydrogen storage behaviour of V doped Si2BN nanotube
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY(2024)
摘要
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.
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关键词
1DSi2BN nanotube,V-functionalization,Electronic properties,Hydrogen storage performance,DFT study
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