The behaviour of a protonated boron-containing zeolite at intermediate hydration degree has been investigated by means of periodic DFT approaches. Results of a combined room-temperature Car-Parrinello molecular dynamics bluemoon path sampling simulation indicate that, in line with experimental findings, the BO3/Si-OH acid site typical of dry samples is converted to a hydrated H3O+ hydrogen bonded to tetrahedral BO4- at moderate water content (four H2O per B site) with an activation free barrier of the order of few kT.
H2O-induced trigonal-to-tetrahedral transition in boron zeolites
FOIS, ETTORE SILVESTRO;GAMBA, ALDO;TABACCHI, GLORIA
2008-01-01
Abstract
The behaviour of a protonated boron-containing zeolite at intermediate hydration degree has been investigated by means of periodic DFT approaches. Results of a combined room-temperature Car-Parrinello molecular dynamics bluemoon path sampling simulation indicate that, in line with experimental findings, the BO3/Si-OH acid site typical of dry samples is converted to a hydrated H3O+ hydrogen bonded to tetrahedral BO4- at moderate water content (four H2O per B site) with an activation free barrier of the order of few kT.
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