Density Functional Theory Insight in Photocatalytic Degradation of Dichlorvos Using Covalent Triazine Frameworks Modified by Various Oxygen-Containing Acid Groups

Toxics, Journal Year: 2024, Volume and Issue: 12(12), P. 928 - 928

Published: Dec. 21, 2024

Dichlorvos (2,2-dichlorovinyl dimethyl phosphate, DDVP) is a highly toxic organophosphorus insecticide, and its persistence in air, water, soil poses potential threats to human health ecosystems. Covalent triazine frameworks (CTFs), with their sufficient visible-light harvesting capacity, ameliorated charge separation, exceptional redox ability, have emerged as promising candidates for the photocatalytic degradation of DDVP. Nevertheless, pure CTFs lack effective oxidative active sites, resulting elevated reaction energy barriers during photodegradation In this work, density functional theory (DFT) calculations were employed investigate impact various oxygen-containing acid groups (-COOH, -HSO3, -H2PO3) on DDVP performance. First, simulations structure optical properties modified reveal that induce surface distortion result redshift absorption edge. Subsequently, analysis states, frontier molecular orbitals, electrostatic potential, work function, dipole moment demonstrates enhance CTF polarization, facilitate ameliorate capability. Additionally, free-energy diagram uncovers lower barrier by elevating adsorption activation capability Notably, -H2PO3 presents optimal unique electronic This offers valuable reference development CTF-based photocatalysts applied degrading organophosphate pesticides.

Language: Английский

A high electrochemical performance biochar-based cathode material derived from antibiotic bacteria residues with layered porous structure

Biomass and Bioenergy, Journal Year: 2024, Volume and Issue: 193, P. 107559 - 107559

Published: Dec. 20, 2024

Language: Английский