theoretical study of the interaction between vanadium oxide and hy-zeolite elucidating loss activity of the catalyst

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ID: 173612
2017
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Abstract

The study of the interaction between vanadium oxide and the HY-zeolite using molecular dynamics interaction was carried out for two systems: i) when vanadium oxide penetrates a zeolite ring at its center, and ii) when vanadium oxide impacts the zeolite surface model. The dynamical effects are used to investigate the reduced activity and eventual degradation of the catalyst for the vanadium oxide presence. In the first case, we observe the breaking of an OH-bond that belongs to the acid site. This is related to an initial loss activity stage of the catalyst. In the second case, vanadium oxide is weakly adsorbed onto the zeolite surface velocity depending. Density functional theory, with nonlocal exchange and correlation functional and the basis set of double numerical accuracy, is used to analyze the electronic structure. It was used in combination with Born-Oppenheimer dynamics to perform calculations.

Reference Key
zaragoza2017mediterraneantheoretical Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Irineo Pedro Zaragoza;Maricela Arroyo;Benjamín Vargas Arista
Journal value in health : the journal of the international society for pharmacoeconomics and outcomes research
Year 2017
DOI
10.13171/mjc62/01701082306-zaragoza
URL
http://www.medjchem.com/index.php/medjchem/article/view/579
Keywords
chemistry

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