RT Journal Article
T1 Understanding Gas-Induced Structural Deformation of ZIF-8
A1 Ania, Conchi O.
A1 García Pérez, Elena
A1 Haro, M.
A1 Gutiérrez Sevillano, Juan José
A1 Valdés-Solís, T.
A1 Parra, J.B.
A1 Calero, Sofía
K1 MOFs
K1 Adsorption
K1 ZIF-8
AB ZIF-8 is a zeolitic imidazolate framework with very good thermal and chemical stability that opens up many applications that are not feasible by other metal−organic frameowrks (MOFs) and zeolites. Several works report the adsorption properties of ZIF-8 for strategic gases. However, despite the vast experimental corpus of data reported, there seems yet to be a dearth in the understanding of the gas adsorption properties. In this work we provide insights at a molecular level on the mechanisms governing the ZIF-8 structural deformation during molecular adsorption. We demonstrate that the ZIF-8 structural deformation during the adsorption of different molecules at cryogenic temperature goes beyond the gas-induced rotation of the imidazolate linkers. We combine experimental and simulation studies to demonstrate that this deformation is governed by the polarizability and molecular size and shape of the gases, and that the stepped adsorption behavior is defined by the packing arrangement of the guest inside the host.
PB American Chemical Society
YR 2012
FD 2012-04
LK https://hdl.handle.net/10433/20005
UL https://hdl.handle.net/10433/20005
LA en
NO J. Phys. Chem. Lett. 2012, 3, 9, 1159–1164
NO This work is supported by the Spanish MICINN (CTQ2010−16077), by the Junta de Andalucia (P07-FQM-02595), and by ́the European Research Council (ERC-StG’11 RASPA-project). E.G.-P. and M.H. thank their postdoctoral fellowship to the Spanish Ministerio de Educacion and CSIC, respectively, and ́J.J.G.-S. thanks MEC (CTQ2007-63229) for his predoctoral fellowship.
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD May 9, 2026