Distribution of hydroxyl group in coal structure: A theoretical investigation
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- 作者：Lu Lia ; b ; Hongjun Fanb ; fanhj@dicp.ac.cn" class="auth_mail" title="E-mail the corresponding author ; Haoquan Hua ; 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
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The most plausible position for hydroxyl group in coal is that with lowest energy.
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Hydroxyl substituted on the pyridine ring show the most preference.
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The hydroxyl groups are inclined to form hydrogen bond in coal structure.