煤表面含S侧链基团对氧分子的物理吸附机理  

Physical adsorption mechanism of coal surface containing sulfur group adsorption to more oxygen molecule

作　　者：邓存宝[1] 王雪峰[1] 王继仁[1] 邓汉忠[1] 叶兵[1] 

机构地区：[1]辽宁工程技术大学安全科学与工程学院,辽宁阜新123000

出　　处：《煤炭学报》2008年第5期556-560,共5页Journal of China Coal Society

基　　金：国家自然科学基金资助项目(50474010);"十一五"国家科技攻关项目(2006BAK03B05)

摘　　要：应用量子化学密度泛函理论计算分析了煤表面含硫基团侧链对多氧分子物理吸附机理.煤表面中的含S基团与多氧分子进行吸附形成的吸附态中,煤表面含S侧链中S原子的电子向氧分子中的氧原子转移,吸附在煤表面上的氧分子都得到了电子,最后导致氧分子的O—O键被削弱,键长出现了不同程度的拉长.吸附在煤表面氧分子的O—O键的伸缩振动频率向低波数位移,由于氧分子对C—S键和S—H键有比较强的相互作用,导致了C—S键和S—H键的振动频率都有较大程度的减小,C—S键和S—H键的强度受到了较大的削弱.氧分子与煤表面组成吸附态的吸附能为601.93 kJ/mol,由此可知,煤表面含S基团易与多个氧分子发生物理吸附.Used the density functional theory to study the physical adsorption mechanism that the coal surface side chain containing sulfur group adsorbed many oxygen molecules. In the coal surface, the containing sulfur group form S the adsorption state after adsorbing many oxygen molecules. In this adsorption state, the electron of sulfur atom moved to the oxygen molecules. The lost electron from sulfur atom chiefly moved to the adsorption oxygen molecules. At last the O-O bond is impaired, and the O-O bond length is elongated to a certain extent. Comparing with the free oxygen molecules, the vibrational frequency of the O-O bonds adsorbed by coal surface moved to low wavenumber. Because between oxygen molecules and C-S bond and S-H bond have the strong interaction. The vibrational frequency of C-S bond and S-H bond is declined and its intensity is impaired, too. The energy of ad- sorption is 604.51 kJ/mol, it follows that the coal surface with containing sulfur side chain is easy adsorbing oxygen molecules, and the adsorption has physical adsorption.

关 键 词：煤炭自燃 含S侧链基团 物理吸附 

分 类 号：TD752.2[矿业工程—矿井通风与安全]