Mao Jianjun, Li Shasha, Zhang Yanxing, Chu Xingli, Yang Zongxian
College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China.
Department of Mechanical Engineering, The University of Hong Kong, Hong Kong, China.
J Chem Phys. 2016 May 28;144(20):204703. doi: 10.1063/1.4952416.
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.
