CO在煤体表面的物理吸附特性模拟研究  

Simulation Study on CO Physical Adsorption on Coal Surface

作　　者：邓军[1] 吴康华[1,2] 翟小伟[1] 张嬿妮[1] 李培煊[1] 

机构地区：[1]西安科技大学西部矿井开采与灾害防治教育部重点实验室,陕西西安710054 [2]中国煤炭科工集团重庆研究院,重庆400037

出　　处：《煤炭工程》2011年第12期88-90,共3页Coal Engineering

基　　金：国家科技支撑计划(2007BAK29B03);教育部创新团队(IRT0856);陕西省"三秦学者"特聘教授资助;陕西省自然科学基础研究计划资助项目(2010JM6016);陕西省教育厅科学研究计划(2010JK693)

摘　　要：文章以CO作为研究对象,采用量子化学方法,基于密度泛函理论(DFT),选取B3LYP/6-311G基组,模拟研究CO在煤表面不同位置的吸附特性。模拟计算结果表明:CO能够在煤体表面发生物理吸附,CO在羧基上吸附时,释放的吸附能约为151.17kJ/mol,说明吸附作用较强;而CO在煤表面其他位置吸附,吸附能为负值,说明CO需要从外界吸收部分能量才能发生吸附,即CO能够在氧化程度比较高或者高温区域附近的煤体表面吸附能力较强。Taking CO as the study object,the quantum chemical method was applied to simulate and study the adsorption features of coal at the different location of coal surface base on the density functional theory and the selection of B3LYP/6-311G base group.The simulation calculation results showed that there would be CO physical adsorption occurred on the coal surface.When CO was adsorbed on the carboxyl group,the released adsorption energy would be about 151.17 kJ/mol and the adsorption function was strong.When CO was adsorbed on other location of the coal surface,the adsorption energy was negative and thus CO would need a partial energy externally to have the adsorption and CO would have high adsorption capacity on the coal surface when coal was highly oxidized or near a high temperature area.

关 键 词：煤体表面 密度泛函理论 CO物理吸附 模拟 

分 类 号：TD711.41[矿业工程—矿井通风与安全]