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为揭示CaCl2抑制煤炭自燃发生的机理,提高阻化效果,采用Gaussian03软件包,对Ca2+与煤中含N活性基团形成的配位体的结构及分子前沿轨道、稳定化能、自然键轨道和净电荷布居、电荷转移进行系统研究。结果表明,Ca2+能够与煤中含N活性基团形成二配体、三配体及四配体配合物,形成四配体的稳定化能与前沿轨道能级能隙差较大,说明四配体配合物最为稳定,而且形成配合物后,煤含N活性结构中的-NH2基团对前沿轨道的贡献大大减少,同时轨道能级大幅增加,增加了煤活性结构的稳定性,提高了煤活性结构的抗氧化性。
In order to reveal the mechanism of CaCl2 inhibiting coal spontaneous combustion and improve the resistance, the structure of the ligand formed by Ca2 + and coal containing N active groups in the coal and its molecular frontier orbital, stabilization energy, natural bond orbit and The net charge of population, charge transfer system. The results show that Ca2 + can form complexes of ligands, ligands and ligands with N-containing reactive groups in coal. The energy gap between the stabilizing energy and the frontier orbital energy of tetrad ligands is large. The most stable coordination compound and the formation of complexes, the contribution of -NH2 groups in the active N-containing coal structure to the frontier orbital is greatly reduced, and the orbital energy level is greatly increased, which increases the stability of the coal active structure and enhances the catalytic activity of coal Active structure of the oxidation resistance.