Enhanced Charge Separation in Single Atom Cobalt Based Graphitic Carbon Nitride: Time Domain Ab Initio Analysis.

ABSTRACT: In recent years, single atom catalysts have been at the forefront of energy conversion research, particularly in the field of catalysis. Carbon nitrides offer great potential as hosts for stabilizing metal atoms due to their unique electronic structure. We use ab initio nonadiabatic molecular dynamics to study photoexcitation dynamics in single atom cobalt based graphitic carbon nitride. The results elucidate the positive effect of the doped cobalt atom on the electronic structure of GCN. Cobalt doping produces filled midgap states that serve as oxidation centers, advantageous for various redox reactions. The presence of midgap states enables the harvesting of longer wavelength photons, thereby extending the absorption range of solar light. Although doping accelerates charge relaxat

SUBMITTER: Agrawal S 

PROVIDER: S-EPMC10910588 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature