摘要
Adequate destruction of the aromatic structure in coal is key to further reducing the emission of pollutants.In this research,activation reactions of Shenmu coal powder were carried out in a vertical tube furnace.The 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 atmosphere.The theoretical validation was conducted through density functional calculations.The two gas molecules follow different pathways to increase the reactivity of char.CO_(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 groups.Gas molecules partially compete for active sites in a mixed gas atmosphere,but there is a synergism between the two effects.The synergism can be attributed to two possibilities.The 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 groups.Introducing 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.
基金
supported by the CAS Project for Young Scientists in Basic Research(YSBR-028)。
