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

作　　者：邓存宝[1] 王继仁[1] 邓汉忠[1] 洪林[1] 陆卫东[1] 

机构地区：[1]辽宁工程技术大学安全科学与工程学院,辽宁阜新123000

出　　处：《煤炭学报》2009年第9期1234-1238,共5页Journal of China Coal Society

基　　金：国家自然科学基金重点资助项目(50834002);"十一五"国家科技支撑计划课题资助(2006BAK03B05)

摘　　要：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.

关 键 词：煤炭自燃 化学吸附 密度泛函 

分 类 号：TD752.2[矿业工程—矿井通风与安全]