화학공학소재연구정보센터
Applied Surface Science, Vol.439, 845-851, 2018
The adsorption and dissociation of O-2 on Pd and Pt modified TaC (100) surface: A first principles study
The adsorption and dissociation of O-2 on the palladium and platinum modified TaC (1 0 0) surfaces were investigated based on the density functional theory calculations. It is found that the adsorption sites of O-2 are the Ta-Ta bridge sites on both the partially covered TaC (1 0 0) surfaces by Pd and Pt, M-4/TaC (1 0 0) (M = Pd and Pt), while the 4-fold metal hollow sites and the metal-metal bridge sites are preferred on the fully covered TaC (1 0 0) surfaces by Pd and Pt monolayer, M-ML/TaC (1 0 0), respectively. The deposition of Pd or Pt can enhance the oxidation resistance of TaC (1 0 0). Meanwhile, the TaC (1 0 0) decorated by monolayer Pd still exhibited outstanding catalytic activity for O-2 dissociation. Our study might be useful to designing efficient catalysts for the oxygen reduction reaction. (C) 2017 Elsevier B.V. All rights reserved.