氧在煤表面—CH_2—NH_2基团上的化学吸附

Chemical adsorption of O2 adsorbed in the coal surface —CH_2—NH_2 group

应用量子化学密度泛函理论,分别建立并优化了单氧分子与煤表面苯环和侧链的吸附模型,分析比较了吸附前后煤表面分子与氧分子化学结构的变化.氧分子在—CH2—NH2基团上发生化学吸附时,C—N,N—H,O—O都发生了较大的变化,并断裂生成新的化学键.吸附能随着吸附氧分子数的增加而增大,呈二次函数关系.

Applied the density functional theory of quantum chemistry, established and optimized the adsorption model of single oxygen molecule to benzene ring and lateral chain of coal surface respectively; analyzed and compared the chemical constitution variation of the molecule of coal surface and oxygen molecule before and after adsorption. When oxygen molecule has chemical adsorption with --CH2--NH2 group, the C--N, N--H, and O--O have great changes and break up into new chemical bond. Adsorption energy increases with the increasing of the number of adsorption oxygen molecules, and shows quadratic function relations.