Evolution Mechanism of Carbon Covalent Bond during Coal Activation Using Mixed Atmosphere of H_(2)O and CO_(2)

作     者：WANG Mingyue ZHANG Siyuan HAN Shaobo ZHANG Chi REN Qiangqiang WANG Mingyue;ZHANG Siyuan;HAN Shaobo;ZHANG Chi;REN Qiangqiang

作者机构：Institute of Engineering ThermophysicsChinese Academy of SciencesBeijing 100190China University of Chinese Academy of SciencesBeijing 100049China State Key Laboratory of Coal ConversionInstitute of Engineering ThermophysicsChinese Academy of SciencesBeijing 100190China 

出 版 物：《Journal of Thermal Science》 (热科学学报（英文版）)

年 卷 期：2024年第33卷第5期

页      面：1961-1973页

核心收录：

学科分类：080702[工学-热能工程] 08[工学] 0807[工学-动力工程及工程热物理] 

基　　金：supported by the CAS Project for Young Scientists in Basic Research(YSBR-028) 

主　　题：activation reaction carbon structure char CO_(2)/H_(2)O atmosphere density functional theory 

摘      要：Adequate destruction of the aromatic structure in coal is key to further reducing the emission of *** this research,activation reactions of Shenmu coal powder were carried out in a vertical tube *** study investigated the evolution mechanism of carbon covalent bonds during the activation process by altering the ratio of H_(2)O to CO_(2)in the activation *** theoretical validation was conducted through density functional *** two gas molecules follow different pathways to increase the reactivity of ***_(2)mainly participates in the cross-linking reaction by intensifying branching,while H_(2)O and char have lower adsorption energy barriers and are more likely to generate oxygen-containing functional *** molecules partially compete for active sites in a mixed gas atmosphere,but there is a synergism between the two *** synergism can be attributed to two *** inclusion of H_(2)O mitigates the generation of five-membered rings to a limited extent,while concurrently enhances the development of oxygen-containing functional *** oxygen-containing functional groups can effectively diminish the adsorption energy barrier associated with the interaction between gas molecules and char,consequently leading to a reduction in the energy demand for subsequent bond cleavage.