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中文摘要：
运用密度泛函理论方法研究了煤焦表面典型含氧官能团与甲烷的作用机理，分析了煤焦含氧官能团上氧的电荷分布、Fukui指数和变形密度等参数．结果表明，煤焦表面含氧官能团中，内酯和酸酐中＞C=O结构上氧的电荷相对较大，为化学反应的活性位点．在煤焦与甲烷的反应中，内酯和酸酐中＞C=O上的氧为甲烷活化脱氢的活性位置．甲烷进攻内酯氧反应的动力学计算显示，反应活化能为94．50kJ／mol，与实验值96kJ／mol吻合．
英文摘要：
The reaction mechanism of typical oxygen-containing functional groups on char surface with methane was studied by using density functional theory （DFT） method. The charge distribution of oxygen-containing functional groups, Fukui index and deformation density were calculated. The results show that in oxygen-containing functional groups of char surface,the oxygen charge of C=O structure in the lactone and anhydride were relatively large, which is thought to be the activity site of chemical reaction. In the reaction of the chars with methane,the oxygen for the C=O in lactones and anhydride was the activity position of methane activation dehydrogenation. The dynamics results show that in the reaction of methane attacking the oxygen of lactone, the activation energy is 94. 50 kJ/mol, which is in agreement with the experimental values 96 kJ/mol.
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