Exploration of Long-Life Pt/Heteroatom-Doped Graphene Catalysts in Hydrogen Atmosphere.

ABSTRACT: We investigated the H and H₂ adsorption effects on the stability of a Pt atom on various heteroatom-doped graphene supports using first-principles calculations based on density functional theory. We show that H and H₂ adsorptions on the Pt atom weaken the interaction between the Pt atom and graphene support and decrease the adsorption energy of Pt atoms. H₂ adsorption on Pt atoms decreases the adsorption energy of Pt atoms on all graphene supports by more than 30%, whereas H adsorption only affects pristine, O-, and S-doped graphene. These results indicate that the hydrogen atmosphere enhances the detachment of Pt catalysts. However, the B-, O-, Si-, P-doped, and monovacant graphene still maintained large adsorption energies of PtH and PtH₂ of mo

SUBMITTER: Hasegawa S 

PROVIDER: S-EPMC6648745 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature