Theoretical Analysis of Superior Photodegradation of Methylene Blue by Cerium Oxide/Reduced Graphene Oxide vs. Graphene.

ABSTRACT: Density functional theory and a semi-empirical quantum chemical approach were used to evaluate the photocatalytic efficiency of ceria (CeO₂) combined with reduced graphene oxide (rGO) and graphene (GP) for degrading methylene blue (MB). Two main aspects were examined: the adsorption ability of rGO and GP for MB, and the separation of photogenerated electrons and holes in CeO₂/rGO and CeO₂/GP. Our results, based on calculations of the adsorption energy, population analysis, bond strength index, and reduced density gradient, show favorable energetics for MB adsorption on both rGO and GP surfaces. The process is driven by weak, non-covalent interactions, with rGO showing better MB adsorption. A detailed analysis involving parameters like fractional occupation

SUBMITTER: Hao NH 

PROVIDER: S-EPMC11356922 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature