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.
出处
《煤炭学报》
EI
CAS
CSCD
北大核心
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)
关键词
煤炭自燃
化学吸附
密度泛函
coal spontaneous combustion
chemical adsorption
density functional theory