Trudu_2007_green_OA_boro2007.pdf (1.49 MB)
First Principles Studies on Boron Sites in Zeolites
journal contribution
posted on 2019-02-24, 01:54 authored by Federica Trudu, gloria tabacchigloria tabacchi, Aldo Gamba, Ettore FoisGreen open access version of the paper:
First Principles Studies on Boron Sites in Zeolites
Published in:
J. Phys. Chem. A, 2007, 111, pp 11626–11637
DOI: 10.1021/jp072071r
ABSTRACT:
A systematic computational investigation on protonated and nonprotonated boron-containing zeolites (boralites), performed by using different periodic density functional theory approximations, is presented. Both minimum energy structures and finite temperature behavior of model boron sodalites were analyzed. All of the adopted computational schemes agree in predicting an acid site composed of a silanol Si−OH group loosely linked to a planar BO3 structure in the protonated system and a BO4 tetrahedral site in the sodium-containing zeolite. Calculated structural and vibrational properties are in line with experimental data. Comparisons of the protonated boralite site with Al and Ga zeolitic acid sites are discussed as well. Results indicate that this class of mild acid catalysts is characterized by significant framework flexibility and pronounced thermal effects due to the loosely bound acid site.
History
Usage metrics
Categories
- Other chemical sciences not elsewhere classified
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Computational chemistry
- Inorganic chemistry not elsewhere classified
- Physical chemistry not elsewhere classified
- Physical properties of materials
- Theoretical quantum chemistry
- Theoretical and computational chemistry not elsewhere classified
- Analytical spectrometry
- Theory and design of materials
Keywords
zeolitesmolecular dynamicsQuantum Chemical Studyporous materialsnanoporousComputational modelsmodelling and simulationdensity functional calculationsDFT studyOpen FrameworksBronsted acidic sitesheterogeneous catalysisZeolite Catalystsfirst principles molecular dynamicsdensity functionals#compchemChemical Sciences not elsewhere classifiedChemical Characterisation of MaterialsComputational ChemistryInorganic Chemistry not elsewhere classifiedPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsQuantum ChemistryTheoretical and Computational Chemistry not elsewhere classifiedStructural Chemistry and SpectroscopyTheory and Design of Materials
Licence
Exports
RefWorks
BibTeX
Ref. manager
Endnote
DataCite
NLM
DC