Formation of Pre-PCTA/DT Intermediates from 2-Chlorothiophenol on Silica Clusters: A Quantum Mechanical Study

Formation of Pre-PCTA/DT Intermediates from 2-Chlorothiophenol on Silica Clusters: A Quantum Mechanical Study

Silica (SiO<sub>2</sub>), accounting for the main component of fly ash, plays a vital role in the heterogeneous formation of polychlorinated thianthrenes/dibenzothiophenes (PCTA/DTs) in high-temperature industrial processes. Silica clusters, as the basic units of silica, provide reasonab...

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Bibliographic Details
Main Authors: Fei Xu, Xiaotong Wang, Ying Li, Yongxia Hu, Ying Zhou, Mohammad Hassan Hadizadeh
Format: Article
Language:English
Published: MDPI AG 2024-03-01
Series:International Journal of Molecular Sciences
Subjects:
2-chlorothiophenol
silica clusters
pre-PCTA/DT formation
L–H and E–R mechanism
DFT calculations
Online Access:https://www.mdpi.com/1422-0067/25/6/3485

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https://www.mdpi.com/1422-0067/25/6/3485

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