trudu_cimento2008_Green_openaccess.pdf (290.41 kB)
H2O-induced trigonal-to-tetrahedral transition in boron zeolites
journal contribution
posted on 2019-02-23, 23:03 authored by Ettore Fois, Aldo Gamba, Federica Trudu, gloria tabacchigloria tabacchiGreen 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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Categories
- Catalysis and mechanisms of reactions
- Computational chemistry
- Other chemical sciences not elsewhere classified
- Inorganic chemistry not elsewhere classified
- Physical chemistry not elsewhere classified
- Physical properties of materials
- Theoretical quantum chemistry
- Theoretical and computational chemistry not elsewhere classified
- Theory and design of materials
Keywords
zeolitesacid catalysisframeworkborosilicateacid sitesWater Protonationhydration effectsdensity functional theoryDFT calculationsmodeling and simulationscomputational modelsmolecular dynamicsfirst principles molecular dynamics#compchemCatalysis and Mechanisms of ReactionsComputational ChemistryChemical Sciences not elsewhere classifiedIndustrial ChemistryInorganic Chemistry not elsewhere classifiedPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsQuantum ChemistryTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of Materials
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