| 孙一凡,贾广信,贺贝贝.关于限域离子液体吸附CO2的密度泛函理论(DFT)的研究[J].分子催化,2019,33(6):551-560 |
| 关于限域离子液体吸附CO2的密度泛函理论(DFT)的研究 |
| DFT Investigation on the CO2 Adsorption of Confined Ionic Liquids |
| 投稿时间：2019-09-27 修订日期：2019-10-17 |
| DOI： |
| 中文关键词: CO2 吸附 限域离子液体 SiO2 密度泛函理论(DFT) |
| 英文关键词:CO2 adsorption confined ionic liquids SiO2 density functional theory(DFT) |
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| 中文摘要: |
| 近年来，温室效应日趋严重，因此吸收CO2的材料受到了广泛的关注.采用了密度泛函理论（DFT）研究以SiO2为载体的限域离子液体对CO2的吸附.对比纯净离子液体（ILs）以及限域离子液体与CO2的相互作用情况，在这两种状态下两种体系的吸附情况大不相同.从几何结构、相互作用以及电荷分析等方面对ILs、SiO2以及ILs/SiO2复合结构进行研究.计算结果表明，载体、离子液体和CO2之间都存在较强的相互作用.离子液体的负载不仅改变了SiO2载体的结构，而且受载体的影响阴阳离子之间的相互作用力也发生了改变.计算结果为进一步深入限域离子液体对CO2的吸附打下了理论基础. |
| 英文摘要: |
| In recent years, the greenhouse effect has become increasingly serious, so CO2 absorbing materials have received widespread attention. In this work, we have performed the density functional theory (DFT) calculations to study the CO2 adsorption of confined ionic liquids within SiO2. Comparing the interaction of the ionic liquids (ILs) and the confined ionic liquids with CO2, the adsorption conditions of the two systems in these two states are quite different. Researches on ILs, SiO2 and ILs/SiO2 composite structures are carried out from the aspects of geometric structure, interaction and charge analysis. The calculation results show that there is a strong interaction between them. The loading of the ionic liquids not only changed the structure of the SiO2 support, but also the interaction forces between anions and cations. The calculation results lay a theoretical foundation for further in-depth adsorption of CO2 by the ionic liquids. |
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