Abstract
The adsorption and catalytic oxidation of CO on monolayer Pd adsorbed on the TiC(001) surface (PdML/TiC(001)) are studied by density functional theory calculations. The PdML/TiC(001) exhibits weaker CO adsorption at low CO coverages and the moderate O2 adsorption compared to Pt(111), hence promoting the catalytic activity of CO oxidation and CO tolerance. The CO oxidation reaction on PdML/TiC(001) has surmountable energy barriers (0.37 eV) via Eley-Rideal (ER) mechanisms, indicating the critical role of Pd monolayer modification in lowering the reaction barrier of the rate-limiting step and improving the catalytic activity. This work would contribute to design the effective CO-tolerance catalyst based on the surface modification of transition metal carbides.
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