Large-scale computational assembly of ionic liquid/MOF composites: synergistic effect in the wire-tube conformation for efficient CO2/CH4 separation. Issue 20 (3rd May 2019)

• Record Type: Journal Article
• Authors: Lan, Youshi; Yan, Tongan; Tong, Minman; Zhong, Chongli
• Is Part Of: Journal of materials chemistry. Volume 7:Issue 20(2019)
• Page Start: 12556
• Page End: 12564
• Publication Date: 2019-05-03
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c9ta01752f
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : High-throughput construction of IL/MOF composites and discovery of the synergistic effect in the wire-tube conformation for efficient CO2 /CH4 separation. Abstract : Ionic liquid/metal–organic framework (IL/MOF) composites show great potential in CO2 capture. Here, we report a large-scale computational assembly of 550 357 IL/MOF composites for CO2 /CH4 separation by developing a configurational-bias Monte Carlo (CBMC)-based incorporation method rather than applying the long-time Molecular Dynamics (MD) method. The introduction of ILs into MOFs shows both improvement and good balance of selectivity and working capacity. The results show that the high performing IL/MOF composites are mainly the wire-tube type structures originating from 1, 3-dimethyl-imidazolium tetrafluoroborate [MMIM][BF4 ] and MOFs insql topology with a pore size of ∼9 Å, in which ILs are well confined in the MOFs to form the continuous, cation–anion alternately connected electronic nanowires. This work finds that synergistic adsorption sites can be formed in this wire-tube structure with a suitable size, providing useful information that can guide the future design of IL/MOF composites with improved CO2 capture performance.