The origin of the catalysis of hydrogen peroxide reduction by functionalized graphene surfaces: A density functional theory study

2010 ◽  
Vol 56 (1) ◽  
pp. 523-530 ◽  
Author(s):  
G.L. Luque ◽  
M.I. Rojas ◽  
G.A. Rivas ◽  
E.P.M. Leiva
Keyword(s):  
Hydrogen Peroxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functionalized Graphene ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Peroxide Reduction ◽  
Hydrogen Peroxide Reduction

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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