Citation: Dan-Ying Xing, Xiao-Dan Zhao, Chuan-Shu He, Bo Lai. Kinetic study and DFT calculation on the tetracycline abatement by peracetic acid[J]. Chinese Chemical Letters, ;2024, 35(9): 109436. doi: 10.1016/j.cclet.2023.109436 shu

Kinetic study and DFT calculation on the tetracycline abatement by peracetic acid

Dan-Ying Xing ^{a, b} ,
Xiao-Dan Zhao ^{a, *,} ,
Chuan-Shu He ^{b, *,} ,
Bo Lai ^b

a.
College of Chemical Engineering, Huaqiao University, Xiamen 361021, China
b.
State Key Laboratory of Hydraulics and Mountain River Engineering, College of Architecture and Environment, Sichuan University, Chengdu 610065, China

zhaoxd_1987@163.com

hecs@scu.edu.cn

Received Date: 15 August 2023
Revised Date: 22 November 2023
Accepted Date: 18 December 2023
Available Online: 22 December 2023

Figures(4)

Water contamination by tetracycline (TC) has emerged as an environmental concern owing to its widespread use and antibiotic resistance. Application of peracetic acid (PAA) in the water and wastewater treatment has recently been proposed and demonstrated to be effective for TC abatement, yet the underlying reaction kinetics between the PAA and TC are not yet clear. To explore the reaction kinetics, the effect of solution pH on TC abatement by PAA is studied and the species-specific rate constants are calculated. The ability to donate and accept electrons for different species of TC and PAA is evaluated via density functional theory (DFT) calculations. The pH-dependent apparent second-order rate constants of TC abatement by PAA exhibits the parabolic shape with the maximum at pH 8.5 (9.75 L mol⁻¹ s⁻¹). This phenomenon is closely related to the speciation of TC and PAA, in which the reaction between PAAH and TTC²⁻ possesses the highest species-specific rate constants according to the kinetic simulation. Further DFT calculations suggest that the HOMO of TTCH⁺, TTC, TTC⁻, TTC²⁻ and the LUMO of PAAH and PAA⁻ are –6.40, –6.26, –5.10, –4.94 eV and –0.24, 0.60 eV, respectively. According to the DFT calculations, deprotonation of TC and PAA leads to an increase of the HOMO value of TC and the LUMO value of PAA. Furthermore, the HOMO_TC–LUMO_PAA values is in good agreement with the trend of species-specific rate constants, which can be used to evaluate the reactivity between PAA and TC with different species. This study provides the kinetic data and theoretical basis for the reaction of PAA and TC, which is critical for the application of PAA in the treatment of water and wastewater.
- Peracetic acid,
- Tetracycline,
- Kinetics,
- Rate constants,
- DFT calculation
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