Abstract

In this study, density functional theory (DFT) calculations were utilized to investigate the feasibility of using Pd4 and Pd3P clusters for hydrogen adsorption and spillover, with a focus on their potential as hydrogen storage materials. Four different modified graphene slabs were examined and the results showed that pristine graphene (PG), phosphorus-doped pristine graphene (PPG), and phosphorus-doped single vacancy graphene (PSVG) are not suitable surfaces for decorating Pd4 and Pd3P clusters for hydrogen adsorption and spillover. Our results showed that Pd4/SVG and Pd3P/SVG materials exhibited high binding energies of −5.37 eV and −4.49 eV respectively, which indicated their potential to prevent desorption of Pd–H hydrides with H2 desorption. The stability of Pd4/SVG and Pd3P/SVG was also confirmed by molecular dynamics at a temperature of 500 K. Moreover, the decoration of Pd3P on SVG resulted in hydrogen adsorption with an average energy of 0.25 eV/H2, falling within the ideal useable range. At full saturation, the energy barrier for spillover decreased from 0.86 eV to 0.75 eV, and the system could store up to 5.74 wt% of hydrogen. Furthermore, the spillover reaction occurred rapidly at room temperature within 0.68 s. Our findings suggest that Pd3P decorated single vacancy graphene represents a promising hydrogen storage material, providing valuable insights into the development of effective hydrogen storage technologies.

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