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The effects of hydroxyl groups on Ca adsorption on rutile surfaces: a first-principles study

โœ Scribed by Xiong Lu; Hong-ping Zhang; Yang Leng; Liming Fang; Shuxin Qu; Bo Feng; Jie Weng; Nan Huang

Book ID
106400229
Publisher
Springer
Year
2009
Tongue
English
Weight
643 KB
Volume
21
Category
Article
ISSN
0957-4530

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Adsorption of Au atoms on stoichiometric
Adsorption of Au atoms on stoichiometric and reduced TiO2(1 1 0) rutile surfaces: a first principles study
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