In this study, DFT calculations are 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 indicate 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 falls within the acceptable range for reversible hydrogen storage. Slight H2 spillover is observed on Pd4-decorated β12-borophene. Electronic analysis shows 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 confirms the charge transfer and interactions between H and Pd atoms, favoring hydrogen adsorption of the system.
This research utilized Density Functional Theory (DFT), a computational method, to investigate the impact of attaching small clusters of palladium atoms (Pd4) to β12-borophene on its hydrogen storage capability. β12-borophene is a two-dimensional material composed of boron atoms, similar to graphene. The study revealed that Pd4 clusters strongly bond with β12-borophene, imparting structural and thermodynamic stability to the combined material, which is essential for practical applications. Furthermore, the palladium decoration enhances the material's ability to adsorb and retain hydrogen molecules. Specifically, it can chemically bind up to five hydrogen molecules, enabling reversible hydrogen storage. The researchers observed a minor "spillover" effect, where some hydrogen molecules migrate to the palladium clusters. Additionally, the presence of palladium increases the material's metallic character, facilitating interactions with hydrogen. Moreover, palladium atoms enhance the polarization of adsorbed hydrogen molecules, strengthening their mutual attraction. Density of States (DOS) analysis confirmed charge transfer between hydrogen and palladium atoms, further enhancing hydrogen adsorption capacity. In summary, incorporating palladium nanoparticles into β12-borophene shows promise for improving hydrogen storage capabilities, which is relevant for energy storage and fuel cell applications.
