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Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study

โœ Scribed by Yang, Zongxian; Woo, Tom K.; Hermansson, Kersti

Book ID
120558142
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
712 KB
Volume
124
Category
Article
ISSN
0021-9606

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โœ Yun Wang; Gyeong S Hwang ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 277 KB

Using ab initio quantum mechanical methods (DFT-GGA/LDA, pseudopotentials) we have investigated the adsorption properties of Au atoms on stoichiometric and reduced TiO 2 (1 1 0) rutile surfaces. This study predicts that the most stable adsorption site for the Au atom on the stoichiometric surface is