Journal
SURFACE SCIENCE
Volume 640, Issue -, Pages 73-79Publisher
ELSEVIER
DOI: 10.1016/j.susc.2015.03.012
Keywords
DFT calculations; Water adsorption; Oxygen vacancies
Categories
Funding
- DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16286]
- NSF [CHE1213216]
- DoE [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1213216] Funding Source: National Science Foundation
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1506989] Funding Source: National Science Foundation
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Nickel ferrite, NiFe2O4, is a material with interesting physical properties and useful technological applications. We have used Density-functional theory with on-site Coulomb repulsion U term to study the structure, electronic properties, and energetics of the NiFe2O4(001) surface and its interaction with water both in the absence and in the presence of surface oxygen vacancies. In a humid environment, water adsorbs dissociatively on the surface oxygen vacancies leading to the formation of surface hydroxyls. At high temperature, water desorbs leaving a surface containing oxygen vacancies. These defects could represent useful reactive sites for various catalytic reactions. (C) 2015 Elsevier B.V. All rights reserved.
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