常温下煤与两个氧气分子吸附机理研究  

Adsorption Mechanism of Coal and Two Oxygen Molecules at Room Temperature

作　　者：王晓波 邓存宝 邓汉忠[2] 王雪峰 郝朝瑜 WANG Xiaobo;DENG Cunbao;DENG Hanzhong;WANG Xuefeng;HAO Chaoyu(College of Safety and Emergency Management Engineering,Taiyuan University of Technology,Taiyuan 030024,China;College of Materials,Liaoning Technical University,Fuxin Liaoning 123000,China)

机构地区：[1]太原理工大学安全与应急管理工程学院,太原030024 [2]辽宁工程技术大学材料学院,辽宁阜新123000

出　　处：《太原理工大学学报》2020年第4期615-619,共5页Journal of Taiyuan University of Technology

摘　　要：应用分子轨道理论研究煤活性特征结构对两个氧气分子的吸附机理。通过计算表明煤活性特征结构对2个氧气分子的吸附能较大,氧气分子易与煤活性特征结构发生吸附作用。煤活性特征结构苯环对氧气分子的吸附位置位于苯环的正上方,而含氨基侧链对氧的吸附位置位于C—N键的正上方,且氧原子与N原子的距离较近。吸附引起的电子转移使氧分子O—O键的强度减弱,键长拉大。吸附在含氨基侧链上的氧气分子的净电荷发生了较大的改变,证明侧链对氧的吸附是一种比较强的相互作用,而且其得到的电子主要由C 14和N 21来提供,由于吸附在侧链的氧气分子的最高占据轨道得到了大量的电子,削弱了O—O键的作用,导致O—O键的键长拉长的作用比较明显。The molecular orbital theory was applied to study the adsorption mechanism of two oxygen molecules by coal active characteristic structure.The results show that the adsorption energy of coal active characteristic structure to two oxygen molecules is large,and oxygen molecules are easily adsorbed onto coal active characteristic structure.The adsorption position of oxygen molecules on coal active characteristic structure benzene ring is located on the top of benzene ring,while that on amino side chain is located on the top of C—N bond,and the distance between oxygen atom and nitrogen atom is relatively close.The electron transfer caused by adsorption weakens the strength of O—O bond of oxygen molecule and enlarges the bond length.The net charge of the oxygen molecules adsorbed on the side chain containing amino group is changed greatly,which proves that the side chain adsorption of oxygen is a relatively strong interaction,and the electrons it obtains are mainly provided by C 14 and N 21.Because the highest occupied orbital of the oxygen molecules adsorbed on the side chain obtains a large number of electrons,O—O bond is weakened,and its length is obviously increased.

关 键 词：物理吸附 吸附能 分子轨道理论 

分 类 号：TD985[矿业工程—选矿]