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- Title
Monte Carlo simulation study of the halogenated MIL-47(V) frameworks: influence of functionalization on HS adsorption and separation properties.
- Authors
Xu, Jing; Xing, Wei; Wang, Haifeng; Xu, Wenbin; Ding, Qiuyue; Zhao, Lianming; Guo, Wenyue; Yan, Zifeng
- Abstract
Monte Carlo simulation calculations were performed to explore the HS adsorption and separation in the initial MIL-47(V) and the monohalogenated MIL-47(V)-X (X = F, Cl, Br). Both initial and halogenated MIL-47(V) metal-organic framework materials (MOFs) exhibit an ultra-high HS adsorption ability, which is much higher than that of CH and N. Halogen functionalization could enhance the HS uptake in unit volume of MOFs especially in low-pressure range, with the sequence: MIL-47(V) < MIL-47(V)-F < MIL-47(V)-Cl < MIL-47(V)-Br, according with the increasing polarizability of the linkers, whereas the HS mass fraction follows an inverse order MIL-47(V) > MIL-47(V)-F > MIL-47(V)-Cl > MIL-47(V)-Br, because of the increasing mass density of MOFs after halogenation. The adsorption behavior of four MOFs for the HS/CH and HS/N mixtures are explored as a function of both pressure and HS mole fraction, and all of four MOFs show the ultraselectivity toward HS molecule. Compared to the initial MIL-47(V), the halogenated MOFs exhibit the preferable HS/CH and HS/N selectivity under the conditions of low temperature, high pressure, and high HS mole fraction. Graphical Abstract: [Figure not available: see fulltext.]
- Subjects
GAS absorption &; adsorption; SEPARATION (Technology); HALOGEN compounds; MONTE Carlo method; POLARIZABILITY (Electricity); HALOGENATION
- Publication
Journal of Materials Science, 2016, Vol 51, Issue 5, p2307
- ISSN
0022-2461
- Publication type
Article
- DOI
10.1007/s10853-015-9539-2