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Application of dual descriptor to understand the activity of Cu/ZrO2 catalysts in the water gas shift reaction
Fecha
2017
Autores
Profe guía
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Título del volumen
Editor
Springer
ISBN
ISSN
1610-2940
ISSNe
DOI
Resumen
A comparative theoretical study applying Dual Descriptor has been performed using Water Gas Shift reaction, catalyzed by copper supported on monoclinic and tetragonal zirconia. The Dual Descriptor and thermodynamic considerations were used to understand the structural effects that occur in the reaction when it is catalyzed by Cuon both zirconia phases. It was found that the formation of carbonates in the Cu supported on tetragonal zirconia dehydrogenates consistently with experimental results.
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Sponsorship
This work was performed using HPC resources from GENCI-CINES/IDRIS (Grants 2015- x2015082131, 2016x2016082131), ICM, the CCRE-DSI of Universit´e P. M. Curie, Millennium Nucleus Chemical Processes and Catalysis (CPC) grant No 20082 and Internal Research project of Universidad Finis Terrae.
Citación
Cerón, M.L., Calatayud, M. Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction. J Mol Model 23, 34 (2017). https://doi.org/10.1007/s00894-016-3183-x
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Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)