RT Journal Article
T1 Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion
A1 Gutiérrez Sevillano, Juan José
A1 Calero, Sofía
A1 Hamad, Said
A1 Grau-Crespo, Ricardo
A1 Rey, Fernando
A1 Valencia, Susana
A1 Palomino, Miguel
A1 Balestra, Salvador R. G.
A1 Ruiz-Salvador, A. Rabdel
K1 Zeolites
K1 Diffusion
K1 flexibility
K1 Molecular simulations
AB Incorporation of germanium in zeolites is well known to confer static flexibility to their framework, by stabilizing the formation of small rings. In this work, we show that the flexibility associated to Ge atoms in zeolites goes beyond this static effect, manifesting also a clear dynamic nature, in the sense that it leads to enhanced molecular diffusion. Our study combines experimental and theoretical methods providing evidence for this non-previously described effect, as well as a rationalization for it, based on atomistic grounds. We have used both pure-silica and silico-germanate ITQ-29 (LTA topology) zeolites as a case of study. Based on our simulations, we identify the flexibility associated to the pore breathing-like behavior induced by the Ge atoms, as the key factor leading to the enhanced diffusion observed experimentally in Ge-containing zeolites
PB Wiley
YR 2016
FD 2016-06-15
LK https://hdl.handle.net/10433/19987
UL https://hdl.handle.net/10433/19987
LA en
NO We thank the contribution from the European Research Council through an ERC Starting Grant (ERC2011-StG-279520-RASPA), the MINECO (CTQ2013-48396-P) and by the Andalucía Region (FQM-1851). We thank Centro Informatico Cientifico de Andalucia (CICA) for providing computing resources Also, M. P., F. R. and S. V. thank financial support by the Spanish Government (MAT2012-38567-C02-01, Consolider Ingenio 2010-Multicat CSD-2009-00050 and Severo Ochoa SEV-2012-0267).
NO Sistemas Físicos, Químicos y Naturales
DS RIO
RD Jun 12, 2026