| 引用本文格式: Zhang Jian,Li Ping. Theoretical study on electronic structure, magnetism and adsorption performance of organometallic framework materials {[Mn2(ina)4(H2O)2]·2EtOH}n [J]. J. At. Mol. Phys., 2024, 41(2): 022002 (in Chinese) [张坚,李萍. 锰基金属有机框架材料{[Mn2(ina)4(H2O)2]·2EtOH}n的电子结构、磁性和吸附性能的理论研究 [J]. 原子与分子物理学报, 2024, 41(2): 022002] |
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| 锰基金属有机框架材料{[Mn2(ina)4(H2O)2]·2EtOH}n的电子结构、磁性和吸附性能的理论研究 |
| Theoretical study on electronic structure, magnetism and adsorption performance of organometallic framework materials {[Mn2(ina)4(H2O)2]·2EtOH}n |
| 摘要点击 417 全文点击 80 投稿时间：2022-06-20 修订日期：2022-07-24 |
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| DOI编号
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| 中文关键词
金属有机框架材料 密度泛函理论 磁性 二氧化碳吸附 |
| 英文关键词
Metal organic framework material (MOF) Density functional theory Magnetism CO2 adsorption. |
| 基金项目
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| 中文摘要
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| 本文采用密度泛函理论研究了锰基金属有机框架(MOF)材料{[Mn2(ina)4(H2O)2]·2EtOH}n的电子性质, 磁学性质及吸附二氧化碳的性能，结果表明: 该MOF材料是一种反铁磁耦合材料, 其高的CO2结合亲和力主要归因于CO2 (作为Lewis碱的氧孤对电子)到不饱和金属位点(Lewis酸)的较高电荷转移。本文也对实验中报道的对CO2/N2烟气混合物有高选择性CO2吸附能力进行了验证，理论计算值与实验值有着很好的一致性。 |
| 英文摘要
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| This paper uses density functional theory to calculate the electronic properties, magnetism and CO2 adsorption performance of the manganese based metal organic framework (Mn-MOF) material {[Mn2(ina)4(H2O)2]·2EtOH}n. The results show that this Mn-MOF is an antiferromagnetic coupling material. The high CO2 binding affinity of this Mn-MOF is mainly attributed to the higher charge transfer from the CO2 (the oxygen lone-pair electron used as the Lewis base) to the open metal site (Lewis acid). The high selective CO2 adsorption capacity of CO2/N2 flue gas mixture reported in the experiment is also verified, and the theoretical results are in good agreement with the experimental values. |
