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...

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Autori principali:	Xiaotong Wang, Yanan Han, Mohammad Hassan Hadizadeh, Wei Wang, Qi Zhang, Yongxia Hu, Fei Xu, Yanhui Sun, Wenxing Wang
Natura:	Artigo
Lingua:	Inglês
Pubblicazione:	Elsevier 2024-04-01
Serie:	Ecotoxicology and Environmental Safety
Soggetti:	2-Chlorothiophenoxy radical First-principles calculations Molecular adsorption Cu(111) surface Water bridge catalysis
Accesso online:	http://www.sciencedirect.com/science/article/pii/S0147651324002616
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