Adsorption of singlet and triplet oxygen on B-doped graphene: adsorption and electronic characteristics.

ABSTRACT: The density functional calculations of electronic and structural properties of the adsorption of dioxygen on boron-doped graphene surfaces are conducted using spin-polarized density functional theory methods, including van der Waals correction. The results show significant differences in the adsorption characteristics of singlet and triplet oxygen on boron-doped graphene surfaces. Both triplet and singlet show only weak attraction to intrinsic and singly doped graphene. The singlet oxygen adsorption on doped graphene shows fascinating features involving chemisorption with dioxetane ring formation with appreciable charge transfer. In contrast, the triplet oxygen is only weakly physisorbed on the boron-doped surfaces. Chemisorption of singlet oxygen occurs with noticeable charge transfer and

SUBMITTER: Sahithi A 

PROVIDER: S-EPMC10334708 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature