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

Journal of Thermal Science 2024年第5期33卷 1961-1973页

作者： WANG Mingyue ZHANG Siyuan HAN Shaobo ZHANG Chi REN Qiangqiang Institute of Engineering Thermophysics Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China State Key Laboratory of Coal Conversion Institute of Engineering ThermophysicsChinese Academy of SciencesBeijing 100190China

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.

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

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