Distribution of hydroxyl group in coal structure: A theoretical investigation

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Distribution of hydroxyl group in coal structure: A theoretical investigation

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作者：Lu Li^a ; ^b ; Hongjun Fan^b ; ^{fanhj@dicp.ac.cn" class="auth_mail" title="E-mail the corresponding author} ; Haoquan Hu^a ; ^{hhu@dlut.edu.cn" class="auth_mail" title="E-mail the corresponding author}
关键词：Coal structure ; Hydroxyl group ; DFT calculations
刊名：Fuel
出版年：2017
出版时间：1 February 2017
年：2017
卷：189
期：Complete
页码：195-202
全文大小：3567 K

文摘

•: The most plausible position for hydroxyl group in coal is that with lowest energy.
•: Hydroxyl substituted on the pyridine ring show the most preference.
•: The hydroxyl groups are inclined to form hydrogen bond in coal structure.

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