CO在煤体表面的物理吸附特性模拟研究 .pdfVIP

学兔兔 煤 炭 工 程 201 1年第12期 CO在煤体表面的物理吸附特性模拟研究 邓 军 ，吴康华 ，翟小伟 ，张娥妮 ，李培煊 (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) 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—3llG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l51．17kJ／too1．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。 关键词：煤体表面；密度泛函理论；CO物理吸附；模拟 中图分类号：TD711 ．41 文献标识码：A 文章编号：1671—0959(2011)12—0088．03 Simulatjon Study on CO Physical Adsorption on Coal Surface DENG Jun ，WU Kang—hua ，ZHAI Xiao—wei ，ZHANG Yan—ni ，LI Pei—xuan (1．MOE Key Lab of Mining and Disaster Prevention and Control in West China Coal Mine， Xi an University of Science And Technology，Xi an 710054，China； 2．Chongqing Research Institute，China Coal Technology and Engineering Group Corporation Ltd．，Chongqing 400037，China) Abstract：Taking CO as the study object，the quantum chemical method was applied to simulate and study the adsorption features of coal at the different 1ocation of coal surface base on the density functional theory and the selection of B3LYP／6— 3 1 1 G 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 hig