Distribution of hydroxyl group in coal structure: A theoretical investigation
Distribution of hydroxyl group in coal structure: A theoretical investigation
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DOI：
10.1016/j.fuel.2016.10.091
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发表时间：
2017-02-01
期刊：
影响因子：
7.4
通讯作者：
Hu, Haoquan
中科院分区：
文献类型：
--
作者：
Li, Lu;Fan, Hongjun;Hu, Haoquan
煤的结构非常复杂。用现有的分析技术可以研究煤中各种官能团的比例，但这些官能团之间的联系大多还不清楚。在这项工作中，我们假设某个基团的最稳定位置可能是该基团在煤结构中的最合理位置，然后借助密度泛函理论(DFT)计算，我们研究了煤中羟基的最合理位置。我们发现羟基的优先位置顺序是：(1)吡啶环；(2)多环芳烃；(3)单环芳烃；(4)单环杂原子分子(吡咯、呋喃和噻吩环)；(5)脂环。此外，吡啶和多环芳环上的双取代羟基也是可能的。羟基往往位于它们可以形成氢键的位置。给电子和退电子基团不会明显改变羟基的择优，除非形成氢键。(C)2016爱思唯尔有限公司。保留所有权利。
Coal structure is very complicated. The ratio of various functional groups in coal may be studied by existing analysis techniques, but the connections of these functional groups are still mostly unknown. In this work we assume that the most stable position for a certain group could be the most plausible position for that group in the coal structure, then with the help of Density Functional Theory (DFT) calculations we have studied the most plausible position for hydroxyl group in coal. We found the order of preferential position for hydroxyl group is: (1) pyridine rings; (2) polycyclic aromatic hydrocarbons; (3) monocyclic aromatic hydrocarbons; (4) monocyclic heteroatomic molecules (pyrrole, furan and thiophene); (5) alicyclic rings. Besides, double substituted hydroxyl groups on pyridine and polycyclic aromatic ring are possible. Hydroxyl groups tend to be in the positions where they can form hydrogen bond. Electron donating and withdrawing groups do not obviously change the preference of hydroxyl group unless there is hydrogen bond formed. (C) 2016 Elsevier Ltd. All rights reserved.