Comprehensive Study on the Adsorption and Degradation of Dichlorodiphenyltrichloroethane on Bifunctional Adsorption-Photocatalysis Material TiO₂/MCM-41 Using Quantum Chemical Methods.

ABSTRACT: The adsorption and degradation capacities of dichlorodiphenyltrichloroethane (DDT) on a photocatalyst composed of TiO₂ supported on the mesoporous material MCM-41 (TiO₂/MCM-41) were investigated using density functional theory and real-time density functional theory methods. The van der Waals interactions within the PBE functional were adjusted by using the Grimme approach. The adsorption of DDT was evaluated through analyses involving adsorption energy, Hirshfeld atomic charges, Wiberg bond orders, molecular electrostatic potential, noncovalent interaction analysis, and bond path analysis. The findings reveal that DDT undergoes physical adsorption on pristine MCM-41 or MCM-41 modified with Al or Fe due to the very small bond order (only about 0.15-0.18) as well as th

SUBMITTER: Ha NTT 

PROVIDER: S-EPMC10882678 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature