@article{73979932acbd4bccb01eeb556a485b35,
title = "A chemical approach to understanding oxide surfaces",
abstract = "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 SrTiO 3, 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.",
keywords = "Bond valence sum, Chemical bond, Coordination, Metal oxide, Surface structure",
author = "Enterkin, {James A.} and Becerra-Toledo, {Andres E.} and Poeppelmeier, {Kenneth R.} and Marks, {Laurence D.}",
note = "Funding Information: This work was supported primarily by the Institute for Catalysis in Energy Processing, a collaborative research effort between the Northwestern University Center for Catalysis and Surface Science and Argonne National Laboratory, funded through the US Department of Energy, Office of Basic Energy Science (award number DE-FG02-03-ER15457 ). AEB acknowledges support by the Department of Entergy on Grant Number DE-FG02-01ER45945 . We also acknowledge funding for a computational cluster for the DFT calculations from the National Science Foundation on Grant Number DMR 0906306 and the Department of Entergy on Grant Number DE-FG02-01ER45945 . JAE acknowledges support from Argonne National Laboratory . The submitted manuscript has been created by Argonne National Laboratory, a U.S. Department of Energy Office of Science Laboratory, operated by UChicago Argonne, LLC. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. ",
year = "2012",
month = feb,
doi = "10.1016/j.susc.2011.10.018",
language = "English (US)",
volume = "606",
pages = "344--355",
journal = "Surface Science",
issn = "0039-6028",
publisher = "Elsevier B.V.",
number = "3-4",
}