FeS combined ozonation to remove p-aminobenzenesulfonamide from water: Density functional theory insights into the mechanism

Yuanxing Huang; Liu Yu; Luming Ma; Daofang Zhang; Jingcheng Xu; Siru Zhang; Liang Li

doi:10.1016/j.chemosphere.2022.137158

FeS combined ozonation to remove p-aminobenzenesulfonamide from water: Density functional theory insights into the mechanism

Chemosphere. 2023 Jan;311(Pt 2):137158. doi: 10.1016/j.chemosphere.2022.137158. Epub 2022 Nov 4.

Authors

Yuanxing Huang¹, Liu Yu¹, Luming Ma², Daofang Zhang¹, Jingcheng Xu³, Siru Zhang¹, Liang Li⁴

Affiliations

¹ School of Environment and Architecture, University of Shanghai for Science and Technology, Shanghai, 200093, PR China.
² Department of Environmental Science and Engineering, Tongji University, Shanghai, 200092, PR China.
³ School of Materials and Chemistry, University of Shanghai for Science and Technology, Shanghai, 200093, PR China.
⁴ School of Environment and Architecture, University of Shanghai for Science and Technology, Shanghai, 200093, PR China. Electronic address: liliang@usst.edu.cn.

PMID: 36343730
DOI: 10.1016/j.chemosphere.2022.137158

Abstract

The applicability and performance of FeS in ozonation process to remove p-aminobenzenesulfonamide (SN) from water was assessed, and the working mechanism of FeS was comprehensively explored by both experimental means and density functional theory (DFT) simulation. FeS combined ozonation achieved 74% of SN removal in 60 min under the optimal condition, which was 37% higher than by ozonation alone, and 12% higher than FeO combined ozonation. Highly active species of •OH, •SO₄^-, ¹O₂ and •O₂^- were detected in the FeS combined ozonation system, the evolution pathway of the involved species was expounded with the aid of DFT calculation. The results revealed that •O₂^-, H₂O₂ and SO₄^2- were originally formed via interface reactions on FeS surface, then gradually transformed into •OH, ¹O₂ and •SO₄^- through subsequent chain reactions. Moreover, FeS had a lower energy barrier of 0.16 eV than FeO with a value of 0.83 eV for the transformation of ozone to active atomic oxygen. The presented study provided a significant insight into the role of Fe-based materials in ozonation, and was of great importance to guide the route for ozonation process improvement.

Keywords: DFT; FeS; Ozonation; p-aminobenzenesulfonamide.