JPCB_jp065494m_Author_Version_OA.pdf (1.55 MB)
Role of Ti(IV) as a Lewis acid in the chemistry of titanium zeolites: Formation, structure, reactivity, and aging of ti-peroxo oxidizing intermediates. A first principles study
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posted on 2017-12-28, 19:39 authored by eleonora spanò, gloria tabacchigloria tabacchi, aldo gamba, ettore foisGreen open access version of the paper:
On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study. To be cited as:
J. Phys. Chem. B, 2006, 110 (43), pp 21651–21661
DOI: 10.1021/jp065494m
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Categories
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Other chemical sciences not elsewhere classified
- Chemical thermodynamics and energetics
- Catalysis and mechanisms of reactions
- Computational chemistry
- Inorganic chemistry not elsewhere classified
- Physical chemistry not elsewhere classified
- Physical properties of materials
- Theoretical quantum chemistry
- Solid state chemistry
- Theoretical and computational chemistry not elsewhere classified
- Theory and design of materials
- Transition metal chemistry
- Condensed matter modelling and density functional theory
- Condensed matter physics not elsewhere classified
- Structural properties of condensed matter
- Surface properties of condensed matter
- Nanomaterials
Keywords
Zeolitescatalysis reactionheterogeneous catalystsTiTitaniumtitanium sitesDensity Functional TheoryModeling and simulationchemical sciencescatalysisepoxidation reactionolefin epoxidationsFirst-principles calculationsMolecular DynamicsFirst-Principles Molecular DynamicsChemical Characterisation of MaterialsChemical Sciences not elsewhere classifiedChemical Thermodynamics and EnergeticsCatalysis and Mechanisms of ReactionsComputational ChemistryInorganic ChemistryPhysical Chemistry not elsewhere classifiedPhysical Chemistry of MaterialsQuantum ChemistrySolid State ChemistryTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of MaterialsTransition Metal ChemistryCondensed Matter Modelling and Density Functional TheoryCondensed Matter PhysicsCondensed Matter Physics not elsewhere classifiedSurfaces and Structural Properties of Condensed MatterNanomaterials
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