First principles studies on boron sites
Version 2 2020-06-20, 18:42
Version 1 2019-02-23, 22:35
journal contribution
posted on 2020-06-20, 18:42 authored by Ettore Fois, Aldo Gamba, gloria tabacchigloria tabacchi, Federica TruduGreen open access version of the paper:
First principles studies on boron sites
Published in:
Stud. Surf. Sci. Catal. 2008, 174, 751-754
Abstract
Results of periodic first-principles calculations on boron containing zeolites are presented. The boron site trigonal-to-tetrahedral transition is studied in model B-SOD and B-FER. We show how boron acid sites in different frameworks respond differently to bases.
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Categories
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- 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
- Theory and design of materials
Keywords
ZeolitesBronsted acid sitesHeterogeneous catalystsDFT calculationsmodeling and simulationsporous materialsnanoporous aluminosilicate materialsboron#compchemDensity Functional TheoryComputational modelsOpen Frameworksaluminosilicate zeolite catalystsaluminosilicate zeolite frameworksChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedComputational ChemistryIndustrial 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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