Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation

Water Research X, Journal Year: 2025, Volume and Issue: 28, P. 100315 - 100315

Published: Feb. 8, 2025

The structural modulation of pristine graphitic carbon nitride poses a considerable challenge in the rational design catalysts for efficient degradation small organic pollutants under visible light. In this study, we combined first-principles calculations and structure-function relationship to predict high-performance catalyst. results reveal that CN-8 demonstrates remarkable degree electron-hole separation. Notably, shows exceptional efficiency towards rhodamine B, tetracycline, bisphenol A, fluralaner light irradiation. Specifically, rate constants are 11, 4, 12, 32 times higher, respectively, compared bulk g-C3N4. Through density functional theory investigations relationship, it is confirmed superior catalytic activity lies modifying amino position, which alters electron cloud distribution promotes separation photo-generated pairs. This study provides valuable insights development eco-friendly photocatalysts environmental remediation.

Language: Английский

Synthesis, DFT investigation, molecular docking, drug-likeness and molecular dynamic analysis of new quinoxaline-based pyrazoline derivatives

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142405 - 142405

Published: April 1, 2025

Language: Английский