Mechanism of the Decomposition of Aqueous Hydrogen Peroxide over Heterogeneous TiSBA15 and TS-1 Selective Oxidation Catalysts: Insights from Spectroscopic and Density Functional Theory Studies

ACS Catalysis ◽  
2011 ◽  
Vol 1 (12) ◽  
pp. 1665-1678 ◽  
Author(s):  
Chang Won Yoon ◽  
Kurt F. Hirsekorn ◽  
Michael L. Neidig ◽  
Xinzheng Yang ◽  
T. Don Tilley
Keyword(s):  
Hydrogen Peroxide ◽  
Density Functional Theory ◽  
Selective Oxidation ◽  
Density Functional ◽  
Oxidation Catalysts ◽  
Aqueous Hydrogen Peroxide ◽  
Functional Theory ◽  
Selective Oxidation Catalysts

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.

Theoretical insights into the reactivity of Fe-based catalysts for water oxidation: the role of electron-withdrawing groups

2018 ◽  
Vol 20 (21) ◽  
pp. 14919-14926 ◽  
Author(s):  
Penglin Xu ◽  
Shaojin Hu ◽  
Hou-Dao Zhang ◽  
Xiao Zheng
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Catalytic Efficiency ◽  
Oxidation Catalysts ◽  
Functional Theory

The relative catalytic efficiency of a series of Fe-based water oxidation catalysts is elucidated by comprehensive calculations using density functional theory methods.

Construction of Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory

2012 ◽  
Vol 51 (51) ◽  
pp. 12810-12814 ◽  
Author(s):  
Aleksandr V. Marenich ◽  
Abir Majumdar ◽  
Michelle Lenz ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Water Oxidation ◽  
Density Functional ◽  
Oxidation Catalysts ◽  
Functional Theory ◽  
Pourbaix Diagrams

Descriptor study by density functional theory analysis for the direct synthesis of hydrogen peroxide using palladium–gold and palladium–mercury alloy catalysts

2018 ◽  
Vol 3 (6) ◽  
pp. 896-907 ◽  
Author(s):  
Mawan Nugraha ◽  
Meng-Che Tsai ◽  
Wei-Nien Su ◽  
Hung-Lung Chou ◽  
Bing Joe Hwang
Keyword(s):  
Hydrogen Peroxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
High Selectivity ◽  
Direct Synthesis ◽  
Theory Analysis ◽  
Functional Theory ◽  
New Concepts ◽  
Thermodynamic And Kinetic Parameters ◽  
Alloy Catalysts

New concepts combining thermodynamic and kinetic parameters for designing catalysts with high selectivity.

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