Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction

The adsorption, diffusion, and dissociation of O2 on the palladium monolayer supported on TiC(001) surface, MLPd/TiC(001), are investigated using ab initio density functional theory calculations. Strong adhesion of palladium monolayer to the TiC(001) support, accompanied by a modification of electro...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-05, Vol.144 (20), p.204703
Main Authors: Mao, Jianjun, Li, Shasha, Zhang, Yanxing, Chu, Xingli, Yang, Zongxian
Format: Article
Language:English
Subjects:
Adhesive strength
ADSORPTION
CRYSTALS
DENSITY FUNCTIONAL METHOD
Density functional theory
Diffusion barriers
DISSOCIATION
ELECTRONIC STRUCTURE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Monolayers
Oxygen reduction reactions
PALLADIUM
PLATINUM
REDOX REACTIONS
Surface chemistry
SURFACES
Titanium carbide
TITANIUM CARBIDES
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