| 氧在煤表面-CH2-NH2基团上的化学吸附 |
| |
| 引用本文： | 邓存宝,王继仁,邓汉忠,洪林,陆卫东.氧在煤表面-CH2-NH2基团上的化学吸附[J].煤炭学报,2009,34(9):1234-1238. |
| |
| 作者姓名： | 邓存宝 王继仁 邓汉忠 洪林 陆卫东 |
| |
| 作者单位： | 辽宁工程技术大学 安全科学与工程学院， 辽宁 阜新，123000 |
| |
| 基金项目： | 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.
|
| 关 键 词： | 煤炭自燃 化学吸附 密度泛函 |
| 收稿时间： | 2008-10-07 |
Chemical adsorption of O2 adsorbed in the coal surface CH2-NH2 group |
| |
| DENG Cun-bao,WANG Ji-ren,DENG Han-zhong,HONG Lin,LU Wei-dong.Chemical adsorption of O2 adsorbed in the coal surface CH2-NH2 group[J].Journal of China Coal Society,2009,34(9):1234-1238. |
| |
| Authors: | DENG Cun-bao WANG Ji-ren DENG Han-zhong HONG Lin LU Wei-dong |
| |
| Affiliation: | College of Safety Science and Engineering;Liaoning Technical University;Fuxin 123000;China |
| |
| Abstract: | 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. |
| |
| Keywords: | coal spontaneous combustion chemical adsorption density functional theory |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《煤炭学报》浏览原始摘要信息 |
|
点击此处可从《煤炭学报》下载全文 |
