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Study on Chemical Bond Dissociation and the Removal of Oxygen-Containing Functional Groups of Low-Rank Coal during Hydrothermal Carbonization: DFT Calculations

[Image: see text] The molecular structure model of lignite was constructed, and the dissociation and removal mechanism of different C–O bonds and oxygen-containing functional groups was investigated using density functional theory (DFT) calculations. First, the bond order and bond dissociation entha...

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Detalles Bibliográficos
Autores principales:	Dang, Han, Wang, Guangwei, Yu, Chunmei, Ning, Xiaojun, Zhang, Jianliang, Zhang, Nan, Gao, Yi, Xu, Runsheng, Wang, Chuan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8495868/ https://www.ncbi.nlm.nih.gov/pubmed/34632233 http://dx.doi.org/10.1021/acsomega.1c03866

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