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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 16(18), p. 11139-11149, 2016

DOI: 10.1039/c6cp00738d

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Ni on the CeO2(110) and (100) Surfaces: Adsorption vs. Substitution Effects on the Electronic and Geometric Structures and Oxygen Vacancies

Journal article published in 2016 by Wenqing Q. Li, Sriram Goverapet Srinivasan ORCID, Dennis R. Salahub, Thomas Heine
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We report density functional theory (DFT) calculations of the interactions of both Ni adsorbate and substitutional dopant with the ceria (110) and (100) surfaces to explain the origin of the activity of Ni/ceria catalysts.