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...

وصف كامل

التفاصيل البيبلوغرافية
المؤلفون الرئيسيون: Xiaotong Wang, Yanan Han, Mohammad Hassan Hadizadeh, Wei Wang, Qi Zhang, Yongxia Hu, Fei Xu, Yanhui Sun, Wenxing Wang
التنسيق: مقال
اللغة:English
منشور في: Elsevier 2024-04-01
سلاسل:Ecotoxicology and Environmental Safety
الموضوعات:
2-Chlorothiophenoxy radical
First-principles calculations
Molecular adsorption
Cu(111) surface
Water bridge catalysis
الوصول للمادة أونلاين:http://www.sciencedirect.com/science/article/pii/S0147651324002616

الانترنت

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

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