Mechanistic and Kinetic Insights into Hydroxyl Radical-Mediated Tetracycline Transformation in Photocatalytic Oxidation Processes DOI Open Access
Juanjuan Liu, Tao Sui, Yongcai Zhang

et al.

Catalysts, Journal Year: 2025, Volume and Issue: 15(5), P. 420 - 420

Published: April 24, 2025

Antibiotic pollution, particularly via tetracycline (TC), poses significant environmental risks due to its recalcitrance and potential induce antibiotic resistance. This study employed density functional theory (DFT) transition state (TST) investigate TC degradation by hydroxyl radicals (·OH), focusing on hydrogen atom transfer (HAT) radical adduct formation (RAF) pathways. Geometry optimizations vibrational analysis validated stationary points, while intrinsic reaction coordinate (IRC) calculations confirmed states. Key findings reveal that RAF pathways exhibit lower activation barriers (1.23–30.33 kJ/mol) greater exothermicity (−164.42 compared HAT (3.51–42.04 kJ/mol, −109.58 kJ/mol), making them kinetically thermodynamically dominant. Frontier molecular orbital (FMO) links TC’s HOMO (π-orbital character aromatic rings) LUMO (electrophilic sites). Rate constants calculated at 298 K (TST with Wigner correction) confirm RAF’s kinetic superiority (up 7.0 × 1011 s−1), surpassing HAT’s fastest pathway (6.2 s−1). These insights advance the understanding of mechanisms help design efficient photocatalytic oxidation processes for removal.

Language: Английский

Probing the deactivation and regeneration of ZnIn2S4 in photocatalytic degradation of tetracycline DOI
Wanying Li, Jing Liu, Zhirong Li

et al.

Journal of Colloid and Interface Science, Journal Year: 2025, Volume and Issue: 694, P. 137700 - 137700

Published: April 25, 2025

Language: Английский

Citations

0
Mechanistic and Kinetic Insights into Hydroxyl Radical-Mediated Tetracycline Transformation in Photocatalytic Oxidation Processes DOI Open Access
Juanjuan Liu, Tao Sui, Yongcai Zhang

et al.

Catalysts, Journal Year: 2025, Volume and Issue: 15(5), P. 420 - 420

Published: April 24, 2025

Antibiotic pollution, particularly via tetracycline (TC), poses significant environmental risks due to its recalcitrance and potential induce antibiotic resistance. This study employed density functional theory (DFT) transition state (TST) investigate TC degradation by hydroxyl radicals (·OH), focusing on hydrogen atom transfer (HAT) radical adduct formation (RAF) pathways. Geometry optimizations vibrational analysis validated stationary points, while intrinsic reaction coordinate (IRC) calculations confirmed states. Key findings reveal that RAF pathways exhibit lower activation barriers (1.23–30.33 kJ/mol) greater exothermicity (−164.42 compared HAT (3.51–42.04 kJ/mol, −109.58 kJ/mol), making them kinetically thermodynamically dominant. Frontier molecular orbital (FMO) links TC’s HOMO (π-orbital character aromatic rings) LUMO (electrophilic sites). Rate constants calculated at 298 K (TST with Wigner correction) confirm RAF’s kinetic superiority (up 7.0 × 1011 s−1), surpassing HAT’s fastest pathway (6.2 s−1). These insights advance the understanding of mechanisms help design efficient photocatalytic oxidation processes for removal.

Language: Английский

Citations

0