Transition metal anchored on red phosphorus to enable efficient photocatalytic H₂ generation.

ABSTRACT: Transition metal (TM) single atom catalysts (SACs) are of great potential for photocatalytic H₂ production because of their abundant catalytic active sites and cost-effectiveness. As a promising support material, red phosphorus (RP) based SACs are still rarely investigated. In this work, we have carried out systematic theoretical investigations by anchoring TM atoms (Fe, Co, Ni, Cu) on RP for efficient photocatalytic H₂ generation. Our density functional theory (DFT) calculations have revealed that 3d orbitals of TM locate close to the Fermi level to guarantee efficient electron transfer for photocatalytic performances. Compared with pristine RP, the introduction of single atom TM on the surface exhibit narrowed bandgaps, resulting in easier spatial separation for pho

SUBMITTER: Lu L 

PROVIDER: S-EPMC10305857 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature