Role of kinetic in the selective surface oxidation of transition metal carbides

Article Abstract:

An accurate first principles study of the interaction of molecular oxygen with TiC(100) and VC(100) surface is undertaken that highlights the important role of the kinetics of molecular oxygen dissociation on these surfaces. The oxidation mechanism unveiled from the study clearly evidences that the kinetic effects introduced by one additional d electron of the V atom play a crucial role in explaining the different surface chemistry between TiC and VC (100) surfaces.

Observations, Dissociation, Dissociation reactions, Structure, Carbides

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Methane oxidation mechanism on Pt(111): A cluster DFT study

Article Abstract:

The electronic energy barriers of surface reactions pertaining to the mechanism of the electrooxidation of methane on Pt(111) are calculated with density functional theory (DFT) calculations on a 10-atom Pt cluster, using both the B3LYP and PW91 functionals. Quantum mechanical DFT studies of methane absorption on catalytic surfaces can be used as a screening tool for possible improved catalysts for the electrooxidation process.

Usage, Methane, Oxidation-reduction reaction, Oxidation-reduction reactions, Density functionals, Density functional theory

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