Effect of palladium nanoparticle decoration on hydrogen storage capacity of β12-borophene

Abstract

In this study, DFT calculation is performed to systematically investigate the effect of palladium nanoparticle decoration on the hydrogen storage capacity of β12-borophene. The optimized structures of Pd4@β12-borophene indicated that Pd4 is strongly bonded to β12-borophene with a binding energy value of −3.64 eV, exhibiting good structural and thermodynamic stability. The binding energy of the H2 molecule over β12-borophene enhanced by Pd4 decoration ranges from −0.108 eV to −0.234 eV/H2 and can chemically bond up to 5 hydrogen molecules which was in the acceptable range for reversible hydrogen storage. Slight H2 spillover was observed on Pd4 decorated β12-borophene. Electronic analysis showed that the metallicity of borophene slightly increases after Pd4 decoration. The electronegativity of the Pd4 atoms can stimulate the adsorbed H2 polarization, further increasing the interactions among them. DOS analysis confirmed the charge transfer and interactions between H and Pd atoms which favors hydrogen adsorption of the system.