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Scaling reducibility of metal oxides

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Abstract

The reducibility of bulk metal oxides in which the cation is in its highest oxidation state (MgO, Sc2O3, Y2O3, TiO2, m-ZrO2, m-HfO2, CeO2, V2O5, Nb2O5, Ta2O5, WO3, CrO3, Al2O3, β-Ga2O3, SiO2, SnO2 and ZnO) has been studied by standard periodic density functional theory. We have defined and calculated descriptors able to describe and quantify semi-quantitatively the extent of reduction: electronic band gap, oxygen vacancy formation energy and electronic localization. We find that there is no single criterion for characterizing the reducibility. We discuss the advantages and limitations of each method, and we apply them to classify the materials with the PBE+U and B3LYP functionals. Typical irreducible oxides such as MgO show a large band gap, high oxygen vacancy formation energy and electronic localization of the reduction electrons forming and F-center, with a diamagnetic singlet electronic state. Reducible oxides such as TiO2 present small band gaps, small oxygen vacancy formation energy and electron localization of the reduction electrons in the cations, decreasing their oxidation state and presenting open-shell electronic states. Intermediate or ambivalent behavior is found for ZrO2, HfO2, β-Ga2O3, ZnO and SnO2.

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Acknowledgements

Authors acknowledge B. Diawara for the Modelview program and Scienomics for the MAPS courtesy license. This work was performed using HPC resources from GENCI- CINES/IDRIS (Grants 2013- x2013082131, 2014- x2014082131, 2015- x2015082131, 2016- x2016082131, 2017- x2012082131), the CCRE-DSI of Université P. M. Curie and KAUST HPC supercomputer Shaheen under project k1087. This work has been carried out in the frame of the COST action CM1104 Reducible metal oxides.

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  1. Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, CNRS, CC 137 - 4, place Jussieu, 75252, Paris Cedex 05, France

    Z. Helali, O. A. Syzgantseva, M. Calatayud & C. Minot

  2. Department of Chemistry, Faculty of Science, King Abdul Aziz University, Jeddah, 21589, Kingdom of Saudi Arabia

    A. Jedidi

  3. Institut Universitaire de France, 75005, Paris, France

    M. Calatayud

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  1. Z. Helali
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  2. A. Jedidi
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  4. M. Calatayud
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Correspondence to M. Calatayud.

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Published as part of the special collection of articles derived from the 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016).

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Helali, Z., Jedidi, A., Syzgantseva, O.A. et al. Scaling reducibility of metal oxides. Theor Chem Acc 136, 100 (2017). https://doi.org/10.1007/s00214-017-2130-y

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