title: Density functional study on the mechanism for the highly active palladium monolayer supported on titanium carbide for the oxygen reduction reaction.
abstract: 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 electronic structure of the supported palladium, is evidenced. Compared with Pt(111) surface, the MLPd/TiC(001) can enhance the adsorption of O2, leading to comparable dissociation barrier and a smaller diffusion barrier of O2. Whilst the adsorption strength of atomic O (the dissociation product of O2) on MLPd/TiC(001) is similar to that on the Pt(111) surface, possessing high mobility, our theoretical results indicate that MLPd/TiC(001) may serve as a good catalyst for the oxygen reduction reaction.
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China.
authors.forename: Jianjun
authors.initials: J
authors.lastname: Mao
authors.affiliation: Department of Mechanical Engineering, The University of Hong Kong, Hong Kong, China.
authors.forename: Shasha
authors.initials: S
authors.lastname: Li
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China.
authors.forename: Yanxing
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China.
authors.forename: Xingli
authors.initials: X
authors.lastname: Chu
authors.affiliation: College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China.
authors.forename: Zongxian
authors.initials: Z
authors.lastname: Yang