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Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study

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Abstract

We present a theoretical study of the water gas shift reaction taking place on zirconia surfaces modeled by monoclinic and tetragonal clusters. In order to understand the charge transfer between the active species, in this work we analyze the influence of the geometry of monoclinic and tetragonal zirconia using reactivity descriptors such as electronic che − mical potential (μ), charge transfer (\( \left| {\varDelta N} \right| \)) and molecular hardness (η). We have found that the most preferred surface is tetragonal zirconia (tZrO 2) indicating also that low charge transfer systems will generate less stable intermediates, that will allow to facilitate desorption process.

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Acknowledgments

This work was supported by Fondo de Ciencia y Tecnología (FONDECYT) under grants Nº 1090460 and Nº 1120093, Fondo de Areas Prioritarias (FONDAP) Project Nº 11980002 (Centro Interdisciplinario de Materiales (CIMAT)). María Luisa Cerón wants to thank Santander-Universia for a Doctoral fellowship.

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Authors and Affiliations

  1. CIMAT, Laboratorio de Catálisis, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, 8320000, Santiago, Chile

    María Luisa Cerón, Paulo Araya & Francisco Gracia

  2. Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, 7820426, Santiago, Chile

    María Luisa Cerón, Barbara Herrera & Alejandro Toro-Labbé

Authors
  1. María Luisa Cerón
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  2. Barbara Herrera
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  3. Paulo Araya
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  4. Francisco Gracia
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  5. Alejandro Toro-Labbé
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Corresponding authors

Correspondence to Barbara Herrera or Alejandro Toro-Labbé.

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Cerón, M.L., Herrera, B., Araya, P. et al. Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study. J Mol Model 19, 2885–2891 (2013). https://doi.org/10.1007/s00894-012-1706-7

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  • DOI: https://doi.org/10.1007/s00894-012-1706-7

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