RT Journal Article
T1 Role of Ionic Liquid [EMIM]+[SCN]− in the Adsorption and Diffusion of Gases in Metal–Organic Frameworks
A1 Vicent Luna, José Manuel
A1 Gutiérrez Sevillano, Juan José
A1 Hamad, Said
A1 Anta, Juan
A1 Calero, Sofía
K1 IL/MOF composites
K1 Carbon dioxide capture
K1 Gas separation
K1 Diffusion
K1 Selectivity
AB We study the adsorption performance of metal−organic frameworks (MOFs) impregnated of ionic liquids (ILs). To this aim we calculated adsorption and diffusion of light gases (CO2, CH4, N2) and their mixtures in hybrid composites using molecular simulations. The hybrid composites consist of 1-ethyl-3-methylimidazolium thiocyanate impregnated in IRMOF-1, HMOF-1, MIL-47, and MOF-1. We found that the increase of the amount of IL enhances the adsorption selectivity in favor of carbon dioxide for the mixtures CO2/CH4 and CO2/N2 and in favor of methane in the mixture CH4/N2. We also provide detailed analysis of the microscopic organization of ILs and adsorbates via radial distribution functions and average occupation profiles and study the impact of the ILs in the diffusion of the adsorbates inside the pores of the MOFs. Based on our findings, we discuss the advantages of using IL/MOF composites for gas adsorption to increase the adsorption of gases and to control the pore sizes of the structures to foster selective adsorption.
PB American Chemical Society
YR 2018
FD 2018-08-08
LK https://hdl.handle.net/10433/19979
UL https://hdl.handle.net/10433/19979
LA en
NO ACS Appl. Mater. Interfaces 2018, 10, 35, 29694–29704
NO The research leading to these results has received funding from the Spanish Ministerio de Economia y Competitividad (CTQ2016-80206-P) and from the Andalucia Region (FQM-1851). J.J.G.-S. thanks the Research Council of Ghent University for his BOF-postdoctoral fellowship. We thank C3UPO for the HPC support.
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 24, 2026