Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study

2012 ◽  
Vol 18 (12) ◽  
pp. 5107-5111 ◽  
Author(s):  
Zhi-Jun Zuo ◽  
Pei-De Han ◽  
Jian-Shui Hu ◽  
Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Methanol Adsorption ◽  
Surface Hydroxyls ◽  
Effect Of Surface

Correlating the surface structure and hydration of a γ-Al2O3 support with the Run (n = 1–4) cluster adsorption behavior: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 40459-40473 ◽  
Author(s):  
J. Yang ◽  
H. Wang ◽  
X. Zhao ◽  
Y. L. Li ◽  
W. L. Fan
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Performance ◽  
Al2o3 Support ◽  
Effect Of Surface

Theory configurations consisting of Run (1–4) clusters on a γ-Al2O3 support are constructed to illustrate the effect of surface structure and hydration on adsorption performance.

scholarly journals The decomposition of H 2 O 2 over the components of Au/TiO 2  catalysts

2011 ◽  
Vol 467 (2131) ◽  
pp. 1885-1899 ◽  
Author(s):  
Adam Thetford ◽  
Graham J. Hutchings ◽  
Stuart H. Taylor ◽  
David J. Willock
Keyword(s):  
Hydrogen Peroxide ◽  
Density Functional Theory ◽  
Metal Nanoparticles ◽  
Selective Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Oxidation Reactions ◽  
Functional Theory ◽  
Surface Hydroxyls ◽  
Selective Oxidation Reactions

Hydrogen peroxide is an important oxidant that is increasingly being employed in selective oxidation reactions over support metal catalysts. We present a density functional theory study of the adsorption of H 2 O 2 to the components of a model Au/TiO 2 system based on Au 10 nanoclusters and the rutile TiO 2 (110) surface. We find that H 2 O 2 decomposes easily to 2OH on the metal nanoparticles while the interaction with surface hydroxyls on TiO 2 (110) gives a low barrier to a surface OOH species. This work suggests that the production of H 2 O 2 takes place at the interface between the particle and oxide and we further show how this interface region is influenced by the hydroxylation of the surface.

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