A first principles study of O2 dissociation on Pt modified ZrC(100) surface.

The growth process of Pt monolayer on ZrC(100) were investigated using density functional theory calculations. The strong interaction of Pt atoms with ZrC(100) was beneficial to improving the stability and activity of Pt catalyst. The adsorption and dissociation of O 2 on the bare and Pt modified ZrC(100) were comparably investigated, and found that the supported Pt on ZrC(100) have a positive impact on promoting the scission of the O O bond and weakening the adsorption of produced O, which shed meaningful light on the important role of ZrC(100) as support to improve the efficiency of Pt for oxygen reduction. [ABSTRACT FROM AUTHOR]