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H2O-induced trigonal-to-tetrahedral transition in boron zeolites

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posted on 2019-02-23, 23:03 authored by Ettore Fois, Aldo Gamba, Federica Trudu, gloria tabacchigloria tabacchi
Green open access version of the paper:

Published in:
Nuovo Cimento Soc. Ital. Fis. B 2008, 123, 1567–1474
DOI: 10.1393/ncb/i2008-10725-1

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 blue-moon path sampling simulation indicate that, in the 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 k T.

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