The theoretical study of the bimetallic Ni/Pd, Ni/Pt and Pt/Pd catalysts for hydrogen spillover on penta-graphene

The catalytic property of the bimetallic Ni/Pd, Ni/Pt and Pt/Pd particles for hydrogen spillover on penta-graphene (PG) are studied by using the first-principles and kinetic Monte Carlo (KMC) calculations. The bimetallic Ni/Pd, Ni/Pt and Pt/Pd particles can be stably decorated on PG surface with binding energies in the range of 4.15–5.52 eV. The adsorption enthalpies of H2 molecules on bimetallic particles are in the range of −11.56–−15.35 kcal/mol. The H atom can migrate from the bimetallic particles to PG with the migration barriers range from 0.67 to 0.95 eV. The KMC simulations show that the hydrogen spillover reactions can occur at a suitable temperature (260–361 K), which meet DOE target for onboard hydrogen storage systems applied to light-duty vehicles. In the study, the highest occupied molecular orbital and electric field analysis shows that the bimetal mixing can reduce the hydrogen adsorption enthalpy, and thereby reduce the H migration barrier, which displays a synergistic effect for hydrogen spillover.