焦炭
碳化
化学
从头算
背景(考古学)
煤
计算化学
密度泛函理论
化学物理
生化工程
物理化学
有机化学
生物
工程类
吸附
古生物学
作者
Kaushik Sen,Tanay Debnath,Soumitra Ghorai,Debjani Nag,Pratik S. Dash
出处
期刊:Chemistryselect
日期:2022-12-20
卷期号:7 (48)
标识
DOI:10.1002/slct.202203276
摘要
Chemistry of coke formation has been subject to a wide array of experimental investigations since the advent of industrial coal carbonization process. Roles of different additives in inducing chemical modifications have been examined in this regard. However, similar computational quantum chemistry calculations attempting to obtain fundamental insights into the plausible molecular mechanism operating during the resolidification steps of semi-coke and coke formation are elusive. Thus, a rational molecular level understanding pertaining to the evolution of chemical structure during coke formation has not developed likewise. In this context, density functional theory calculations have been employed in the present work to comprehend the plausible molecular mechanism of elementary steps driving the semi-coke and coke formation. Influence of an additional organic H-donor species on the mechanism has also been explored to ascertain its participation in coke making. Mechanistic steps involved in semi-coke formation are found to be crucial in determining the final coke structure. Experimental observations relating to the liberation of H• and also molecular hydrogen (H2) during the generation of semi-coke structure are well corroborated with our investigated mechanistic features. Overall, the work is believed to offer a molecular level interpretation of a much-exploited chemical phenomenon.
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