Abstract Considering the utility of coal in many practical industrial processes, this review aims to discuss the key developments and thereby significant contributions from quantum chemistry investigations to the demystification of complex coal systems and chemistry thereof. The scope does not include a comprehensive review of all the work done till date. While it addresses our current state of understanding, utilization of quantum chemical techniques in unravelling several fundamental features is also discussed. The possibility of occurrence of a variety of decarboxylation reactions in low-rank coals is explained in terms of varying activation energies of the processes. It can be seen that areas of coal liquefaction and carbonization experience significant shortage of novel applications of quantum chemical methods. Thus, these areas have longstanding fundamental questions which remain unanswered. Considering gasification of coal with carbon dioxide, the efficiency of the process is found to be strongly dependent on the chemical nature of the active sites for CO2 adsorption as well as surface active site concentration. The calculations also shed light into the reason behind enhanced rate of catalytic desorption of CO while, interestingly, the activation energy for both the uncatalyzed and catalyzed reaction routes remain unaltered. Low-temperature chemisorption of O2 on coal surface is also successfully explained from the calculations. Despite all these efforts, varying conditions for coal gasification and combustion still require advanced analysis. Coal rank and coal structural features call for increasing and judicious modelling that can ultimately contribute to the advent of advanced coal technology.

中文翻译：

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煤分子建模的量子化学视角：综述

摘要 考虑到煤在许多实际工业过程中的效用，本综述旨在讨论量子化学研究的关键发展以及由此对复杂煤系统及其化学神秘化的重要贡献。范围不包括对迄今为止所做的所有工作的全面审查。虽然它解决了我们目前的理解状态，但也讨论了利用量子化学技术来揭示几个基本特征。低阶煤中发生各种脱羧反应的可能性是通过不同的过程活化能来解释的。可以看出，煤炭液化和碳化领域严重缺乏量子化学方法的新应用。因此，这些领域存在长期悬而未决的基本问题。考虑到用二氧化碳气化煤，发现该过程的效率在很大程度上取决于 CO2 吸附活性位点的化学性质以及表面活性位点浓度。这些计算还揭示了 CO 催化解吸速率提高背后的原因，而有趣的是，未催化和催化反应路线的活化能保持不变。O2 在煤表面的低温化学吸附也从计算中得到了成功的解释。尽管做出了所有这些努力，但煤炭气化和燃烧的不同条件仍然需要高级分析。