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

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 β_12-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.