金属有机骨架是一种新型的温室气体CO2吸附材料。本文采用密度泛函理论（DFT）方法研究C02在MOF-5有机链上的6种不同吸附位置及其3种不同构型下的吸附行为。考虑GGA水平下三种不同泛函对计算结果的影响，对比发现GGA／PW91泛函能够较好地计算CO2分子与有机链原子之间的弱范德华力；发现CO2分子与苯环边相交以及与苯环上的碳原子平行是两种吸附能最大的构型；利用Br原子替代苯环上的H原子可以显著增强对CO2分子的吸附能力，为设计具有较高CO2吸附能力的MOFs材料提供理论依据。
Metal organic frameworks （MOFs） are a new class of porous materials, which have been extensively used to capture CO2 from flue gas. Density functional theory （DFT） has been used to investigate the adsorption behaviors of CO2 on linkers of MOF-5. Six different adsorption sites and three different configurations of CO2 are considered in detail. The comparison of different functionals in GGA level showed that GGA/PW91 was adaptable to calculate the weak van der Waals forces between CO2 molecule and the linker. Two most stable configurations were found, one was the position above on the edge of the benzene ring with CO2 molecule cross attack and the other was the position above on the carbon atom of the benzene ring with CO2 molecule parallel attack. The adsorption strength was enhanced by substituting the H atom of benzene ring by Br atom. The results provide a theory basis for designing and synthesizing new MOF materials possessing higher CO2 adsorption capacity.
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