RT Journal Article
T1 Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental–Theoretical Research
A1 Gutiérrez Sevillano, Juan José
A1 Calero, Sofía
A1 Ania, Conchi O.
A1 Parra, José B.
A1 Kapteijn, Freek
A1 Gascon, Jorge
A1 Hamad, Said
K1 Charges
K1 ZIFs
K1 Molecular simulation
AB In a combined experimental and theoretical study, the first transferable set of charges of imidazolate linkers has been derived specifically to model zeolitic imidazolate frameworks (ZIFs). The validity of the charges is demonstrated by comparing experimental and computed results of CH4 and CO2 adsorption on ZIF-7, ZIF-8, ZIF-69, and ZIF-71. The sets of charges obtained with this method provide values of isosteric heats of adsorption and adsorption isotherms of similar accuracy as those obtained using specific sets of charges derived for each individual structure, with the great advantage of being readily transferable to a wide range of ZIFs.
PB American Chemical Society
YR 2012
FD 2012-12-10
LK https://hdl.handle.net/10433/20003
UL https://hdl.handle.net/10433/20003
LA en
NO J. Phys. Chem. C 2013, 117, 1, 466–471
NO This work is supported by the Spanish MCINN (CTQ2010-16077) and by the European Research Council (ERC-StG’11RASPA-project). C.O.A. and J.B. thank Acciona Infraestructuras SA and CDTI for financial support (Project CENIT-ETECNOCAI)
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 22, 2026