Density Functional Theory Study of Formic Acid Adsorption on Anatase TiO2(001):  Geometries, Energetics, and Effects of Coverage, Hydration, and Reconstruction

2006 ◽  
Vol 110 (6) ◽  
pp. 2804-2811 ◽  
Author(s):  
Xue-Qing Gong ◽  
Annabella Selloni ◽  
Andrea Vittadini
Keyword(s):  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study on the metal–support interaction between a Au9 cluster and an anatase TiO2(001) surface

2017 ◽  
Vol 19 (33) ◽  
pp. 22069-22077 ◽  
Author(s):  
Zong-You Jiang ◽  
Zong-Yan Zhao
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Support Interaction ◽  
Metal Support Interaction ◽  
Metal Support

The microstructure and electronic structure of three different Au9 isomers loaded on anatase TiO2(001) surface were studied. The adsorption energy of Au9 2D configuration is larger than that of 3D configuration, owing to the stronger interactions with more adsorption sites.

Adsorption of 2-propanol on anatase TiO2 (101) and (001) surfaces: A density functional theory study

2013 ◽  
Vol 616 ◽  
pp. 76-84 ◽  
Author(s):  
Feng Hui Tian ◽  
Xiaobin Wang ◽  
Wenwen Zhao ◽  
Linghuan Zhao ◽  
Tianshu Chu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Anatase Tio2 ◽  
Density Functional Theory Study ◽  
Functional Theory
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