RT Journal Article
T1 Adsorptive separation of ethane and ethylene using IsoReticular Metal-Organic Frameworks
A1 Lahoz Martín, Francisco
A1 Calero, Sofía
A1 Gutiérrez-Sevillano, Juan José
A1 Martin Calvo, Ana
K1 IRMOF
K1 Adsorption
K1 Separation
K1 Ethylene
K1 Ethane
AB This computational study focuses on the adsorption and diffusion of ethane and ethylene in IsoReticular Metal-Organic Frameworks (IRMOFs). We selected the IRMOFs family for the diversity of linkers, which allows understanding the effect that functionalized groups, ligand length, cyclic groups, or interpenetrating cavities has on the accessible pore volume of the structures and on the selective behavior towards the components of the mixture. At atmospheric pressure and 298 K, we found that the smaller interpenetrated structures (IRMOF-9, -11, and -13) exhibit larger adsorption selectivity than their non-interpenetrated counterparts (IRMOF-10, -12, and 14, respectively). Based on these findings we discuss the advantages of using interpenetrating structures for ethane capture. On the other hand, structures with large pore volume such as IRMOF-16 seem to reverse the adsorption selectivity in favor of ethylene.
PB Elsevier
YR 2017
FD 2017
LK https://hdl.handle.net/10433/21746
UL https://hdl.handle.net/10433/21746
LA en
NO Microporous and Mesoporous Materials Volume 248 , August 2017, Pages 40-45
NO Financiación:European Research Council (FP7/2007-2013)/ERC grant agreement number [279520]MINECO (CTQ2013-48396-P)Junta de Andalucia (FQM-1851)
NO Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 8, 2026