scholarly journals Interactive Surface Chemistry of CO2 and NO2 on Metal Oxide Surfaces: Competition for Catalytic Adsorption Sites and Reactivity

2013 ◽  
Vol 117 (15) ◽  
pp. 7713-7720 ◽  
Author(s):  
Evgeny I. Vovk ◽  
Abdurrahman Turksoy ◽  
Valerii I. Bukhtiyarov ◽  
Emrah Ozensoy
Keyword(s):  
Metal Oxide ◽  
Surface Chemistry ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Adsorption Sites ◽  
Interactive Surface

scholarly journals Integrated Experimental-Theoretical Approach to Determine Reliable Molecular Reaction Mechanisms on Transition Metal Oxide Surfaces

2018 ◽  
Author(s):  
Nickolas Ashburn ◽  
yongping zheng ◽  
Sampreetha Thampy ◽  
Sean Dillon ◽  
Yves Chabal ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Surface Chemistry ◽  
Density Functional ◽  
High Reliability ◽  
Quantitative Relationship ◽  
No Oxidation ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Theoretical Approaches ◽  
Gas Surface Interactions

<p>By combining experimental and theoretical approaches, we investigate the quantitative relationship between molecular desorption temperature and binding energy on <i>d</i> and <i>f</i> metal oxide surfaces. We demonstrate how temperature programmed desorption (TPD) can be used to quantitatively correlate the theoretical surface chemistry of metal oxides (via on-site Hubbard U correction) to gas surface interactions for catalytic reactions. For this purpose, both CO and NO oxidation mechanisms are studied in a step by step reaction process for perovskite and mullite-type oxides, respectively. Additionally, we show solutions for over-binding issues found in CO<sub>x</sub>, NO<sub>x</sub>, SO<sub>x</sub>, and other covalently bonded molecules which must be considered during surface reaction modeling. This work shows the high reliability of using TPD and density functional theory (DFT) in conjunction to create accurate surface chemistry information for a variety of correlated metal oxide materials.</p>

scholarly journals Integrated Experimental-Theoretical Approach to Determine Reliable Molecular Reaction Mechanisms on Transition Metal Oxide Surfaces

2018 ◽  
Author(s):  
Nickolas Ashburn ◽  
yongping zheng ◽  
Sampreetha Thampy ◽  
Sean Dillon ◽  
Yves Chabal ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Surface Chemistry ◽  
Density Functional ◽  
High Reliability ◽  
Quantitative Relationship ◽  
No Oxidation ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Theoretical Approaches ◽  
Gas Surface Interactions

<p>By combining experimental and theoretical approaches, we investigate the quantitative relationship between molecular desorption temperature and binding energy on <i>d</i> and <i>f</i> metal oxide surfaces. We demonstrate how temperature programmed desorption (TPD) can be used to quantitatively correlate the theoretical surface chemistry of metal oxides (via on-site Hubbard U correction) to gas surface interactions for catalytic reactions. For this purpose, both CO and NO oxidation mechanisms are studied in a step by step reaction process for perovskite and mullite-type oxides, respectively. Additionally, we show solutions for over-binding issues found in CO<sub>x</sub>, NO<sub>x</sub>, SO<sub>x</sub>, and other covalently bonded molecules which must be considered during surface reaction modeling. This work shows the high reliability of using TPD and density functional theory (DFT) in conjunction to create accurate surface chemistry information for a variety of correlated metal oxide materials.</p>

scholarly journals Aqueous Solvation Dynamics at Metal Oxide Surfaces

2006 ◽  
Vol 110 (15) ◽  
pp. 7835-7844 ◽  
Author(s):  
Erwin Portuondo-Campa ◽  
Andreas Tortschanoff ◽  
Frank van Mourik ◽  
Jacques-Edouard Moser ◽  
Andreas Kornherr ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Oxide Surfaces ◽  
Solvation Dynamics ◽  
Metal Oxide Surfaces ◽  
Aqueous Solvation

scholarly journals Investigation of Water Adsorption on Metal Oxide Surfaces under Conditions Representative of PuO2 Storage Containers

2013 ◽  
Vol 53 (21) ◽  
pp. 81-94 ◽  
Author(s):  
P. M. Murphy ◽  
C. Boxall ◽  
R. J. Taylor ◽  
D. A. Woodhead
Keyword(s):  
Metal Oxide ◽  
Water Adsorption ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces ◽  
Storage Containers

scholarly journals Solar H2 evolution in water with modified diketopyrrolopyrrole dyes immobilised on molecular Co and Ni catalyst–TiO2 hybrids

2017 ◽  
Vol 8 (4) ◽  
pp. 3070-3079 ◽  
Author(s):  
Julien Warnan ◽  
Janina Willkomm ◽  
Jamues N. Ng ◽  
Robert Godin ◽  
Sebastian Prantl ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Phosphonic Acid ◽  
Acid Group ◽  
Side Chain ◽  
Oxide Surfaces ◽  
Ni Catalyst ◽  
H2 Evolution ◽  
Metal Oxide Surfaces ◽  
Phosphonic Acid Group

A series of diketopyrrolopyrrole (DPP) dyes with a terminal phosphonic acid group for attachment to metal oxide surfaces were synthesised and the effect of side chain modification on their properties investigated.

On the Interaction of Organic Molecules with Metal Oxide Surfaces

2006 ◽  
pp. 675-683
Author(s):  
H. Terryn ◽  
O. Blajev ◽  
S. Van Gils ◽  
J. van den Brand ◽  
A. Ithurbide ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Organic Molecules ◽  
Oxide Surfaces ◽  
Metal Oxide Surfaces
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