Periodic DFT calculations for the heterogeneous formation of 2-chlorothiophenoxy radical from 2-chlorothiophenol on Cu(111) surface in fly ash

Periodic DFT calculations for the heterogeneous formation of 2-chlorothiophenoxy radical from 2-chlorothiophenol on Cu(111) surface in fly ash

Copper plays a crucial role in the heterogenous dissociation of chlorothiophenols (CTPs) to form chlorothiophenoxy radicals (CTPRs), which is the initial and critical step in the formation of polychlorinated thianthrenes/dibenzothiophenes (PCTA/DTs). Here, first-principles calculations were performe...

Full description

Bibliographic Details
Main Authors: Xiaotong Wang, Yanan Han, Mohammad Hassan Hadizadeh, Wei Wang, Qi Zhang, Yongxia Hu, Fei Xu, Yanhui Sun, Wenxing Wang
Format: Article
Language:English
Published: Elsevier 2024-04-01
Series:Ecotoxicology and Environmental Safety
Subjects:
2-Chlorothiophenoxy radical
First-principles calculations
Molecular adsorption
Cu(111) surface
Water bridge catalysis
Online Access:http://www.sciencedirect.com/science/article/pii/S0147651324002616

Internet

http://www.sciencedirect.com/science/article/pii/S0147651324002616

Similar Items