Journal
SURFACE SCIENCE
Volume 606, Issue 3-4, Pages 344-355Publisher
ELSEVIER
DOI: 10.1016/j.susc.2011.10.018
Keywords
Bond valence sum; Coordination; Chemical bond; Surface structure; Metal oxide
Categories
Funding
- Institute for Catalysis in Energy Processing
- US Department of Energy, Office of Basic Energy Science [DE-FG02-03-ER15457]
- Department of Entergy [DE-FG02-01ER45945]
- National Science Foundation [DMR 0906306]
- Argonne National Laboratory
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1121262, 1206320, 0906306] Funding Source: National Science Foundation
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Chemical bonding has often been ignored in favor of physics based energetic considerations in attempts to understand the structure, stability, and reactivity of oxide surfaces. Herein, we analyze the chemical bonding in published structures of the SrTiO3, MgO, and NiO surfaces using bond valence sum (BVS) analysis. These simple chemical bonding theories compare favorably with far more complex quantum mechanical calculations in assessing surface structure stability. Further, the coordination and bonding of surface structures explains the observed stability in a readily comprehensible manner. Finally, we demonstrate how simple chemical bonding models accurately predict the adsorption of foreign species onto surfaces, and how such models can be used to predict changes in surface structures. (C) 2011 Elsevier B.V. All rights reserved.
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