期刊文献+
共找到2篇文章
< 1 >
每页显示 20 50 100
CO在煤体表面的物理吸附特性模拟研究 被引量:4
1
作者 邓军 吴康华 +2 位作者 翟小伟 张嬿妮 李培煊 《煤炭工程》 北大核心 2011年第12期88-90,共3页
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... 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。 展开更多
关键词 煤体表面 密度泛函理论 co物理吸附 模拟
下载PDF
Clarification of copper species over Cu-SAPO-34 catalyst by DRIFTS and DFT study of CO adsorption
2
作者 Zheng Qu Ying Li +2 位作者 Shouying Huang Pengzhen Chen Xinbin Ma 《Science China Chemistry》 SCIE EI CAS CSCD 2017年第7期912-919,共8页
In this work, the nature, location and evolution of Cu+ ions in Cu-SAPO-34 are investigated by diffuse reflectance infrared Fourier transform spectrum(DRIFTS) of CO adsorption and density functional theory(DFT) calcul... In this work, the nature, location and evolution of Cu+ ions in Cu-SAPO-34 are investigated by diffuse reflectance infrared Fourier transform spectrum(DRIFTS) of CO adsorption and density functional theory(DFT) calculation. By combination with DFT results, characteristic Cu+–CO bands located at 2154 and 2136 cm.1 are attributed to CO adsorbed on Cu+ ions located at sites I(in the plane of six-membered ring connected to the large cages) and site II(in the eight-membered ring cages near the tilted four membered ring) in the framework of H-SAPO-34 zeolite. Subsequently, both the influences of Cu loading and preparation method are considered and discussed. By varying the Cu loading, the site-occupation preference of Cu+ ions on site I is confirmed,especially at low Cu loadings. Through elevating the desorption temperature, migration of Cu+ ions is revealed because of the adsorption-induced effect. Furthermore, a facile and more efficient approach to introduce Cu+ ions into CHA zeolite, compared with solid-state ion exchange with CuCl and conventional ion exchange in aqueous solution, and the different preparation methods also result in different occupations of Cu+ ions. 展开更多
关键词 Cu-SAPO-34 CO adsorption DRIFTS DFT
原文传递
上一页 1 下一页 到第
使用帮助 返回顶部