title: [BMIM][PF6] Incorporation Doubles CO2Selectivity of ZIF-8: Elucidation of Interactions and Their Consequences on Performance.
abstract: Experiments were combined with atomically detailed simulations and density functional theory (DFT) calculations to understand the effect of incorporation of an ionic liquid (IL), 1-n-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF6]), into a metal organic framework (MOF with a zeolitic imidazolate framework), ZIF-8, on the CO2separation performance. The interactions between [BMIM][PF6] and ZIF-8 were examined in deep detail, and their consequences on CO2/CH4, CO2/N2, and CH4/N2separation have been elucidated by using experimental measurements complemented by DFT calculations and atomically detailed simulations. Results suggest that IL-MOF interactions strongly affect the gas affinity of materials at low pressure, whereas available pore volume plays a key role for gas adsorption at high pressures. Direct interactions between IL and MOF lead to at least a doubling of CO2/CH4and CO2/N2selectivities of ZIF-8. These results provide opportunities for rational design and development of IL-incorporated MOFs with exceptional selectivity for target gas separation applications.
authors: Department of Chemical and Biological Engineering and ‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University , Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey.
authors: F Pelin
authors: FP
authors: Kinik
authors: Department of Chemical and Biological Engineering and ‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University , Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey.
authors: Cigdem
authors: C
authors: Altintas
authors: Department of Chemical and Biological Engineering and ‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University , Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey.
authors: Volkan
authors: V
authors: Balci
authors: Department of Chemical and Biological Engineering and ‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University , Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey.
authors: Burak
authors: B
authors: Koyuturk
authors: Department of Chemical and Biological Engineering and ‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University , Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey.
authors: Alper
authors: A
authors: Uzun
authors: Department of Chemical and Biological Engineering and ‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University , Rumelifeneri Yolu, 34450 Sariyer, Istanbul, Turkey.
authors: Seda
authors: S
authors: Keskin
keywords: CO2 separation; Grand canonical Monte Carlo (GCMC); density functional theory (DFT); ionic liquid (IL); metal organic framework (MOF)