Abstract
The adsorption and dissociation of O2 on the Pt modified TiC(001) surfaces with different Pt coverages of 1/4, 1/2, 3/4, and 1 ML are comparatively investigated using ab initio density functional theory calculations. The geometric and electronic structures are analyzed in detail. The strong interaction of Pt atoms with the TiC(001) is beneficial to improving the stability and activity of Pt catalyst. Compared with Pt(111), the MLPt/TiC(001) (3 × 3) has a positive impact on promoting the scission of the O–O bond (leading to a dissociation barrier comparable to that on Pt(111)) and weakening the adsorption of atomic O (the dissociation product of O2), which shed meaningful light on the important role of TiC(001) as support to improve the efficiency of Pt for oxygen reduction reaction.
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