Initial stages in the oxidation and reduction of the4×4surface oxide phase on Ag{111}: A combined density-functional theory and STM simulation study

2003 ◽  
Vol 68 (7) ◽  
Author(s):  
M.-L. Bocquet ◽  
A. Michaelides ◽  
P. Sautet ◽  
D. A. King
Keyword(s):  
Density Functional Theory ◽  
Simulation Study ◽  
Density Functional ◽  
Oxide Phase ◽  
Functional Theory

N2 and CO Desorption from Interaction between NO and Nitrogen-Containing Char

2013 ◽  
Vol 860-863 ◽  
pp. 985-988
Author(s):  
Xiu Xia Zhang ◽  
Zhi Jun Zhou ◽  
Jun Hu Zhou ◽  
Ke Fa Cen
Keyword(s):  
Density Functional Theory ◽  
Simulation Study ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Heterogeneous Reaction ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Exothermic Process ◽  
Axis Parallel ◽  
No Chemisorption

A comprehensive molecular simulation study on heterogeneous reaction mechanisms of NO with nitrogen-containing char is carried out using density functional theory. NO chemisorption and subsequent possible reaction pathways are proposed. Geometries of reactants, products, stable intermediates and transition states are optimized at B3LYP/6-31G(d) level. It is found that NO molecule chemisorption with its bond axis parallel to the edge line of nitrogen-containing char is a weakly exothermic process. The N-O bond in NO molecule tends to dissociate after chemisorption. N2 and CO are desorbed when NO molecules are chemisorbed with the formation of N-N bond. N2 desorption is exothermic, while CO desorption is endothermic. So we conclude that N2 is the dominant product from interaction between NO and nitrogen-containing char.

Density-functional theory-based molecular simulation study of liquid methanol

2004 ◽  
Vol 121 (20) ◽  
pp. 10111-10119 ◽  
Author(s):  
Jan-Willem Handgraaf ◽  
Evert Jan Meijer ◽  
Marie-Pierre Gaigeot
Keyword(s):  
Density Functional Theory ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Density Functional ◽  
Functional Theory
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