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 adsorp-tion 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.
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
Key words
Metal organic framework material(MOF)/Density functional theory/Magnetism/CO2 adsorption
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