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Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory

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Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory

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Millan Cabrera, R. (2021). Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/161934

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Title: Computational study of heterogeneous catalytic systems. Kinetic and structural insights from Density Functional Theory
Author: Millan Cabrera, Reisel
Director(s): Boronat Zaragoza, Mercedes
UPV Unit: Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química
Read date / Event date:
2021-01-19
Issued date:
Abstract:
[ES] En este trabajo estudiamos dos reacciones catalíticas relevantes para la industria y la localización del anión fluoruro en la zeolita RTH, sintetizada en medio fluoruro. El capítulo 3 es el primer capítulo de resultados, ...[+]


[CA] En aquest treball estudiem dues reaccions catalítiques rellevants per a la indústria i la localització de l'anió fluorur en la zeolita RTH, sintetitzada al mig fluorur. El capítol 3 és el primer capítol de resultats, ...[+]


[EN] In this work, we have studied two heterogeneous catalytic reactions and the localization of the fluoride anion in the as-made RTH framework, synthesized in fluoride medium. The first results, included in chapter 3, ...[+]
Subjects: Espectroscopia , GIPAW method , Gauge Including Projector Augmented Wave , Density functional calculations , Materiales nanoporosos , Química computacional , Catálisis heterogénea , Ab-Initio Molecular Dynamics , NH3-SCR-NOx , Heterogeneous Catalysis , Computational Chemistry , Nanoporous materials , Nitroaromatics hydrogenation , Chemoselectivity , Non-noble metals , Zeolite , Chabazite , Spectroscopy
Copyrigths: Reserva de todos los derechos
DOI: 10.4995/Thesis/10251/161934
Publisher:
Universitat Politècnica de València
Project ID:
MINECO/MAT2017-82288-C2-1-P
Thanks:
My acknowledgements to “La Caixa foundation” for the financial support through “La Caixa−Severo Ochoa” International PhD Fellowships (call 2015), to the Spanish Supercomputing Network (RES), to the Centre de Càlcul de la ...[+]
Type: Tesis doctoral

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