Coal Surface Containing Phosphorus Group Physical Adsorption to Ozygen Molecules Mechanism

摘要：

This paper uses the density functional theory to study the physical adsorption mechanism that the coal surface side chain containing phosphorus group adsorbs multi-oxygen molecules. In the coal surface, the group containing phosphorus has formed the adsorption state after adsorbing many oxygen molecules. In this adsorption state, the electrons of P37 atom and C14 atom move to oxygen atom in the oxygen molecules. These oxygen atoms which adsorb in coal surface mainly gain the electrons that P atom and C atom lose. The O23 atom and O24 atom gain more electrons; moreover other oxygen atoms gain fewer electrons. For as much as the adsorption oxygen molecules acquire the electron, the O-O bond is impaired and the bond length is drawn out to a certain extent. Comparing with the free oxygen molecules, the elastic vibration frequency of the O-o bonds of the oxygen molecules that coal surface adsorbs move to low wave number. The energy of adsorption is 606. 09KJ/mol, it follows that the coal surface with containing phosphorus side chain easily adsorbs oxygen molecules, and the adsorption is physical adsorption.

关键词： spontaneous combustion of coal side chain containing phosphorus group DFT quantum chemistry

作者: Zhao Qingfu Wan Qingsheng Sun Yanqiu Wang Xuefeng

作者单位: Liaoning Technical University, Fuxin 123000, China

会议类型: 国际会议

会议名称: The 3rd International Symposium on Modern Mining & Safety Technology Proceedings(第三届现代采矿与安全技术国际学术会议)

会议地点: 辽宁阜新

会议语种:英文

页码: 421-426

在线出版日期: 2008-08-04（万方平台首次上网日期，不代表论文的发表时间）