e-Journal of Surface Science and Nanotechnology
Online ISSN : 1348-0391
ISSN-L : 1348-0391
Conference -ICSFS-14-
Competing Defect Mechanisms and Hydrogen Adsorption on Li-Doped MgO Low Index Surfaces: A DFT+U Study
David O. ScanlonAron WalshBenjamin J. MorganGraeme W. Watson
Author information

2009 Volume 7 Pages 395-404


Three competing defect configurations of Li-doping of MgO on the (100), (110) and (111) low index surfaces have been investigated using GGA + U. The three configurations investigated on each of the surfaces were: substitution of Li for Mg with the formation of a compensating oxygen hole state ([Li'Mg—OO]), substitution of Li for Mg with the addition of a Li surface interstitial ([Li'MgLii]) and the clustering of two Li ions with the formation of a neutral [Li'MgV••OLi'Mg] oxygen vacancy. The electronic structure, geometry and energetics of these defects are examined, and the effect on catalytic activity is discussed. Hydrogen abstraction from methane on the three surfaces is also investigated. Our results demonstrate that the energetics associated with hydrogen adsorption are strongly surface dependent, with the (111) oxygen terminated surface indicated as being the most promising catalytically. [DOI: 10.1380/ejssnt.2009.395]

Information related to the author

この記事はクリエイティブ・コモンズ [表示 4.0 国際]ライセンスの下に提供されています。
Previous article Next article