| 引用本文格式: Zhang Hao-Nan,Zhao Bing-Tao,Zhu Shao-Liang. Microscopic mechanism of CO2 adsorption based on density functional theory [J]. J. At. Mol. Phys., 2024, 41(2): 021001 (in Chinese) [张浩楠,赵兵涛,朱绍良. 基于密度泛函理论的CO2吸附微观机理比较研究 [J]. 原子与分子物理学报, 2024, 41(2): 021001] |
| |
| 基于密度泛函理论的CO2吸附微观机理比较研究 |
| Microscopic mechanism of CO2 adsorption based on density functional theory |
| 摘要点击 581 全文点击 131 投稿时间：2022-07-30 修订日期：2022-08-11 |
| 查看全文 查看/发表评论 下载PDF阅读器 |
| DOI编号
|
| 中文关键词
密度泛函理论 CO2吸附 综述 吸附能 |
| 英文关键词
Density functional theory CO2 adsorption Review Adsorption energy |
| 基金项目
上海市自然科学基金 |
|
|
| 中文摘要
|
| 为探究吸附法捕获CO2过程中的微观机理和吸附剂材料间的作用关系，基于密度泛函理论方法，综合比较了典型吸附剂包括煤基官能团、Fe、限域离子液体、Na2CO3、SrTiO3与CO2的吸附过程和差异性. 根据不同计算策略，着重分析比较了吸附能、结构优化参数、吸附构型以及原子分布等参数. 结果表明，化学吸附中CO2分子与吸附面呈平行关系时通常吸附能最大；在一种材料的同类型官能团中，吸附能大小与氧原子的数量呈正相关关系；吸附过程中C-O键的伸长活化会生成一种重要的中间产物CO2-. 提出在探寻CO2吸附材料时可以在含氧原子较多的官能团、活性金属表面等方面进一步探究．最后对基于密度泛函理论的CO2的吸附机理的进一步研究方向进行了展望. |
| 英文摘要
|
| In order to investigate the microscopic mechanism and the relationship between adsorbent materials in the process of CO2 capture by adsorption, the adsorption processes and differences between typical adsorbents including coal-based functional groups, Fe, restricted ionic liquids, Na2CO3 and SrTiO3 with CO2 were compared based on the density flooding theory approach. According to different calculation strategies, the parameters of adsorption energy, structural optimization parameters, adsorption configuration and atomic distribution are analyzed and compared. The results show that the adsorption energy is usually highest when the CO2 molecule is parallel to the adsorption surface in chemisorption; the adsorption energy is positively correlated with the number of oxygen atoms in the same type of functional group of a material; and the elongation activation of the C-O bond during adsorption produces an important intermediate product CO2-. It is proposed that the search for CO2 adsorption materials can be further explored in terms of functional groups containing more oxygen atoms and reactive metal surfaces. Finally, further research on the adsorption mechanism of CO2 based on density functional theory has been expected in this paper. |
