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GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides

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Abstract

We implement DFT calculations by a Hubbard-like correction for localized strongly correlated electrons, coupled with a generalized gradient approximation to the exchange-correlation functional to elucidate the role of the ceria based catalytically active supports for the chemical reactions involving reduction–oxidation processes. These catalytic processes are relevant for many industrial applications, such as catalytic converters in automotive applications, solid oxide fuel cells, and hydrogen production from biomass. The Hubbard-like correction U is computed from first principles as physical property of the system. We find that the high performance of ceria-based oxides as an active support for noble metals in catalysis relies on an efficient supply of lattice oxygen at reaction sites governed by oxygen vacancy formation.

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Acknowledgements

The author thanks M. Marsman and G. Kresse for help with linear response method implementation in VASP. The author acknowledges useful discussion with S. Emerson, T. Vanderspurt, R. Willigan and T. Davis. This material is based upon work supported by the Department of Energy under award number DE-FG36-05GO15042. This research used resources of the National Center for Computational Sciences at Oak Ridge National Laboratory, which is supported by the office of Science of the Department of Energy under contract DE-AC05-00OR22725.

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  1. United Technologies Research Center, East Hartford, CT, USA

    Amra Peles

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Peles, A. GGA+U method from first principles: application to reduction–oxidation properties in ceria-based oxides. J Mater Sci 47, 7542–7548 (2012). https://doi.org/10.1007/s10853-012-6423-1

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