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选取CO作为研究对象,采用量化方法,结合密度泛函理论,应用Gaussian 03W软件,基于B3LYP/6-311G水平,模拟研究CO对煤氧吸附过程的影响。计算结果表明:O2在甲基上的吸附能约为208.47 kJ/mol,CO在甲基上的吸附能约为-129.84 kJ/mol,CO对O2在甲基上的吸附影响很小,但是对于煤自燃过程有延缓效果。
In this paper, we selected CO as the research object and studied the effect of CO on the process of coal oxygen adsorption by using the method of quantitative analysis combined with density functional theory and Gaussian 03W software based on the B3LYP / 6-311G level. The results show that the adsorption energy of O2 on methyl group is about 208.47 kJ / mol, the adsorption energy of CO on methyl group is about -129.84 kJ / mol, CO has little effect on the adsorption of O2 on methyl group, Spontaneous combustion of coal has a delay effect.