Details

Autor(en) / Beteiligte

• Li, Yunyi
• Yang, Ying
• Lei, Jiamin
• Liu, Wen
• Tong, Meiping
• Liang, Jialiang

Titel

The degradation pathways of carbamazepine in advanced oxidation process: A mini review coupled with DFT calculation

Ist Teil von

• The Science of the total environment, 2021-07, Vol.779, p.146498-146498, Article 146498

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• Degradation pathway is important for the study of carbamazepine (CBZ) removal in advanced oxidation processes (AOPs). Generally, degradation pathways are speculated based on intermediate identification and basic chemical rules. However, this semiempirical strategy is sometimes time-consuming and baseless. To improve the situation, a mini meta-analysis was first conducted for the degradation pathways of CBZ in AOPs. Then, the rationality of the pathways was analyzed by Density Functional Theory (DFT) calculation. Results show that the degradation pathways of CBZ in various AOPs has high similarity, and the reactive sites predicted by Fukui function fitted well with the data retrieved from literatures. In addition, molecule configuration of degradation intermediates was found to play a very important roles on degradation pathway. The study reveals that computational chemistry is a useful tool for degradation pathway speculation in AOPs. [Display omitted] •A comprehensive summary of AOPs for carbamazepine degradation•Similar degradation pathways of carbamazepine in various AOPs•Good accordance between DFT calculation and literature data•Molecule configuration plays an important role for degradation pathway.