摘要
煤炭自燃是煤表面与氧气发生吸附进而发生化学反应的结果,在定义煤表面的基础上,应用量子化学理论和方法,研究煤表面中的—CH2—CH2OH基团对氧分子的化学吸附过程,无论吸附单氧分子或是多氧分子,氧分子的O—O键都被拉长并断裂,氧原子与—CH2—CH2OH基团的C原子或H原子形成了新的化学键.吸附能随着吸附氧分子数的增加而增大,呈二次函数关系.
Coal spontaneous combustion is the result of chemical reaction, which occurs on the basis of adsorption between coal surface and oxygen, on the basis of the definition of coal surface, applying the theory and method of quantum chemistry, studying chemical adsorption process of --CH2--CH2OH grouP of the coal surface to oxygen. Either the adsorption is single oxygen molecule or multiple oxygen molecules, the O--O bond of oxygen molecule is drawn out and breaking up, and oxygen atom comes into being new chemical bond with C atom or H atom which consists in -CH2-CH2OH group. Adsorption energy is increasing with the increasing of thenumber of adsorption oxygen molecules, and shows quadratic function relations.
出处
《煤炭转化》
CAS
CSCD
北大核心
2007年第4期29-33,共5页
Coal Conversion
基金
国家自然科学基金资助项目(50474010)
国家"十一五"科技攻关项目(2006BAK03B05).
关键词
煤炭自燃
化学吸附
密度泛函
煤的表面
coal spontaneous combustion ,chemical adsorption ,density functional theory,coal surface
