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Single atom catalysts (SACs) based on 2D materials are identified to beefficient in many catalytic reaction. In this work, the catalytic performanceof Pd/Pt embedded planar carbon nitride (CN) for CO oxidation, has beeninvestigated via spin$-$polarized density functional theory calculations. Wefind that Pd/Pt can be firmly anchored in the porous CN monolayer due to thestrong hybridization between Pd/Pt-d orbitals and adjacent N-2p orbitals. Theresulting high adsorption energy and large diffusion barrier of Pd/Pt, ensuringthe remarkable stability of the catalyst Pd/Pt@CN during CO oxidation reaction.The three distinct CO reaction mechanisms, namely, Eley-Rideal (ER),Langmuir-Hinshelwood (LH), and Tri-molecular Eley-Rideal (TER), are taken intoconsideration comparatively. Intriguingly, the oxidation reaction on Pd@CNprefers to proceed through the less common TER mechanism, where two COmolecules and one O2 molecule need to cross a small reaction barrier of 0.48eV, and finally dissociate into two CO2 molecules. However, the LH mechanism isthe most relevant one on Pt@CN with a rate-limiting reaction barrier of 0.68eV. Moreover, the origin of SAC's reactivity enhancement is the electronic"acceptance$-$donation" interaction caused by orbital hybridization betweenPd/Pt and preadsorbed O2/CO. Our findings are expected to widen the catalyticapplication of carbon based 2D materials.

Pd/Pt embedded CN monolayer as efficient catalysts for CO oxidation