Selective oxidation of vinyl chloride on Ag2O(100), Cu2O(100), and Au2O(100) surfaces: A density functional theory study

2014 ◽  
Vol 630 ◽  
pp. 116-124 ◽  
Author(s):  
Rui-Peng Ren ◽  
Lu Cheng ◽  
Yong-Kang Lv
Keyword(s):  
Density Functional Theory ◽  
Selective Oxidation ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Neutral Aun (n = 3–10) clusters catalyze acetylene hydrochlorination: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38466-38473 ◽  
Author(s):  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination

The mechanisms of acetylene hydrochlorination to vinyl chloride catalyzed by neutral Au3–10 clusters were systematically investigated using density functional theory with the B3LYP/LANL2DZ function.

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.

Metastable De-excitation Spectroscopy and Density Functional Theory Study of the Selective Oxidation of Crotyl Alcohol over Pd(111)

2011 ◽  
Vol 115 (51) ◽  
pp. 25290-25297 ◽  
Author(s):  
James Naughton ◽  
Andrew Pratt ◽  
Charles W. Woffinden ◽  
Christopher Eames ◽  
Steve P. Tear ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Selective Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Crotyl Alcohol
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