煤表面对两个氧分子的物理吸附机理.pdf

煤表面对两个氧分子的物理吸附机理 王继仁，陆卫东，金智新，邓存宝* （辽宁工程技术大学，辽宁，阜新，123000，Email：dengcunbao323@） 摘要：煤表面与氧分子组成的吸附态中，侧链和苯环位置上被吸附的氧分子的键长都被拉长 了，使氧的活性增加，更易与煤表面发生化学反应。煤表面侧链 C-N 在只有侧链吸附氧分 子时，键长由 1.46669 ? 变为 1.44010 ?，当苯环和侧链同时吸附氧分子时变为 1.438 ?，C-N 的键长随着吸附氧分子数的增多而变短。煤表面在苯环位置上吸附氧分子时，苯环中 C 原 子的电子向氧原子转移，但转移的净电荷很少，这表明煤表面在侧链位置吸附氧之后会使苯 环位置对氧的吸附有一定的削弱。吸附在侧链上的氧分子的净电荷会发生较大的改变，说明 侧链对氧的吸附是一种较强的相互作用。与自由氧分子相比，吸附在煤表面的氧分子的 O-O 键的伸缩振动频率向低波数位移，说明氧分子在被煤表面吸附后，氧分子的 O-O 键被削弱。 两个氧分子与煤表面组成的吸附态的吸附能为 94.41KJ/mol，由此可知，两个氧分子易与煤 表面发生物理吸附。 关键词：煤炭自燃；物理吸附；伸缩振动频率；吸附能 Coal surface physical adsorption to double oxygen molecules mechanism Wang Ji-ren Lu Wei-dong Jin Zhi-xin Deng Cun-bao Liaoning Technical University LiaoNing FuXin Abstract: In the adsorption state that is composed of coal surface and oxygen molecules，the bond lengths of oxygen molecules, which adsorbed by the side chain and the benzene ring of coal surface, are both stretched. It causes the oxygen to be livelier, and more easily to occur chemical reaction with coal surface. When there is only the side chain adsorb the oxygen molecules, the bond length of the side chain C-N of coal surface changes from 1.46669? to 1.44010?; when the side chain and the benzene ring are both adsorb oxygen molecules, the bond length of the side chain changes to 1.438?, the bond length shortens along with the number of adsorption oxygen molecules increasing. When the benzene ring of coal surface adsorbs oxygen molecules, the electrons of C atom in benzene ring shift to oxygen atom, but the shifted net electric charge quantity is limited, it reveals that after the side chain adsorbs oxygen molecules, the adsorption capability of benzene ring to oxygen molecules weakens; but the net electric charge of the oxygen molecules that adsorbed by t