Citation: CHEN Chi, PANG Jun, HAN Shuang, ZHANG Bi-Xia, HUANG Yuan, MIAO Ling, JIANG Jian-Jun. Influence of Functional Group Decoration on Gas Adsorption in MOF-5[J]. Acta Physico-Chimica Sinica, ;2012, 28(01): 189-194. doi: 10.3866/PKU.WHXB201111152 shu

Influence of Functional Group Decoration on Gas Adsorption in MOF-5

1.
Department of Electronic Science and Technology, Huazhong University of Science and Technology, Wuhan 430074, P. R. China

Received Date: 9 September 2011
Available Online: 15 November 2011
Fund Project: 国家自然科学基金(50771047)资助项目 (50771047)

This paper presents a comprehensive study about the adsorption ability of five different sites in metal-organic framework (MOF-5), including pure and different groups (―NO₂, ―NH₂, ―CH₃, ― OZn) decorated ones, for CO₂ and other greenhouse gases and industrial waste gases. The selective adsorption ability was investigated based on the tight binding approximation method. The results show that sites I and II are the major adsorption sites for pure MOF-5. The highest adsorption energy can be -0.25 eV. Group decoration enhances the adsorption ability of MOF-5 when adsorbing CO₂, which is highly related to the activity of decorated groups and the local configurations. Among these groups, ― NO₂ enhances the adsorption ability of all sites for CO₂ absorption. The ―NO₂ decorated MOF-5 shows an obvious selective adsorption ability for different gases in the air environment (O₂, N₂, H₂O, CO₂) and for industrial waste gases environment (CO₂, CO, NO, NO₂, SO₂, SO₃).
- Tight binding approximation,
- MOF-5,
- Decoration of functional group,
- Greenhouse gas,
- Adsorption
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