Citation: WANG Zhi-Jing, WANG Jun-Chao, ZHAO Xing-Le, MA Zheng-Fei. Molecular Simulation for CO₂ Adsorption in Amine-Functionalized MIL-101(Cr)[J]. Chinese Journal of Inorganic Chemistry, ;2018, 34(11): 1966-1974. doi: 10.11862/CJIC.2018.258 shu

Molecular Simulation for CO₂ Adsorption in Amine-Functionalized MIL-101(Cr)

State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemical Engineering, Nanjing Tech University, Nanjing 210009, China

Corresponding author: MA Zheng-Fei, mazf@njtech.edu.cn
Received Date: 30 May 2018
Revised Date: 7 September 2018

Figures(8)

The adsorption of CO₂ in MIL-101(Cr)-NH₂ and MIL-101(Cr)-ED (ED:ethylene diamine) obtained by amine-functionalized MIL-101(Cr) at 298 K were investigated by using experimental and molecular simulation method. The adsorption isotherms and the heats of adsorption of MIL-101(Cr), MIL-101(Cr)-NH₂ and MIL-101(Cr)-ED were compared and the results showed that MIL-101(Cr)-NH₂ obtained by pre-functionalization approach has higher CO₂ adsorption capacity than MIL-101(Cr)-ED obtained by post-synthetic modification. Snapshots and radial density functions were further compared to analyze the adsorption sites of CO₂ in amine-functionalized MIL-101(Cr) and it was found that adsorption first occurs in the microporous super tetrahedron at low pressures and then in the bigger pores with increasing pressure. The presence of amine groups in MIL-101(Cr)-NH₂ increases the adsorption sites of CO₂ which results in higher CO₂ adsorption capacity. Similarly, the presence of ED molecules in MIL-101(Cr)-ED increases the CO₂ adsorption sites, resulting in higher CO₂ adsorption capacity. However, the adsorption strength of Cr to CO₂ is weaken by ED molecules since they occupy the Cr adsorption sites. Furthermore, the adsorption sites of MIL-101(Cr)-ED are less than that of MIL-101(Cr)-NH₂. Therefore, MIL-101(Cr)-ED has lower CO₂ adsorption capacity than MIL-101(Cr)-NH₂.
- CO₂,
- metal-organic frameworks,
- molecular simulation,
- amine-functionalized,
- adsorption
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Molecular Simulation for CO₂ Adsorption in Amine-Functionalized MIL-101(Cr)