Brønsted-Evans-Polanyi relationships for C–C bond forming and C–C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory

2011 ◽  
Vol 18 (1) ◽  
pp. 145-150 ◽  
Author(s):  
Rajeev Surendran Assary ◽  
Linda J. Broadbelt ◽  
Larry A. Curtiss
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Breaking ◽  
Functional Theory ◽  
Bond Forming ◽  
Keto Acids

Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al13 clusters

2013 ◽  
Vol 91 (12) ◽  
pp. 1207-1212 ◽  
Author(s):  
Cai-Chao Ye ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Aluminum Surface ◽  
Bond Breaking ◽  
Generalized Gradient ◽  
Aluminum Clusters ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory ◽  
Radical Fragment

The adsorption and decomposition of the FOX-7 molecule on Al13 clusters were investigated by generalized gradient approximation of the density functional theory. The strong attractive forces between the FOX-7 molecule and aluminum atoms induce the N−O bond breaking of FOX-7. Subsequently, the dissociated oxygen atoms and radical fragment of FOX-7 oxidize the aluminum clusters. The largest adsorption energy is −1020.4 kJ/mol. We also investigated three adsorption reaction paths of the FOX-7 molecule on the Al13 clusters in the A configuration. The activation energy for the adsorption steps are 0.2, 11.4, and 10.2 kJ/mol, respectively, and Al13 is more active than the Al(111) surface and the Al13 cluster performs better in decreasing the adsorption barrier of FOX-7 on the aluminum surface as well. The rate constants of three adsorption paths increase as temperature increases over the temperature range 275–500 K.

A DFT+U study of the catalytic degradation of 1,2-dichloroethane over CeO2

2018 ◽  
Vol 20 (8) ◽  
pp. 5856-5864 ◽  
Author(s):  
Li-Li Yin ◽  
Guanzhong Lu ◽  
Xue-Qing Gong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Catalytic Degradation ◽  
Bond Breaking ◽  
Surface Oxygen ◽  
Coulomb Interactions ◽  
Functional Theory ◽  
Adsorption Sites

The catalytic degradation of 1,2-dichloroethane (DCE) at CeO2(111) have been investigated by periodic density functional theory calculations corrected by on-site Coulomb interactions, and the surface oxygen vacancies were found to be important by providing the adsorption sites as well as charge transfer to favor the C–Cl bond breaking.

Bond breaking in stretched molecules: multi-reference methods versus density functional theory

2016 ◽  
Vol 135 (3) ◽  
Author(s):  
Gary S. Kedziora ◽  
Stephen A. Barr ◽  
Rajiv Berry ◽  
James C. Moller ◽  
Timothy D. Breitzman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Breaking ◽  
Functional Theory ◽  
Reference Methods

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

Sign in / Sign up

Export Citation Format

Share Document