Employing the first-principles pseudopotential plane-wave methods and nudged-elastic-band simulations, we studied the reaction of CO oxidation on Pd-decorated Au(111) surface. We found that the contiguous Pd ensembles are required for the CO + O(2) reaction. Interestingly, Pd dimer is an active site for the two-step reaction of CO+O(2)→OOCO→CO(2)+O, and a low energy barrier (0.29 eV) is found for the formation of the intermediate metastable state (OOCO) compared to the barrier of 0.69 eV on Pd trimer. Furthermore, the residual atomic O in the CO + O(2) reaction can be removed by another CO on Pd dimer with the barrier of 0.56 eV close to the value of 0.52 eV on Pd monomer via Langmuir-Hinshelwood mechanism. The higher energy barriers (0.96 and 0.64 eV) are also found for the CO + O reaction on Pd trimers. The calculated results indicate Pd dimer is highly reactive for CO oxidation by O(2) via association mechanism on Pd-decorated Au(111) surface.

The intrinsic thermal conductivity of monolayer graphene monoxide is determined via first-principles calculations. The phonon transport in graphene monoxide is anisotropic, with the lattice thermal conductivity along the armchair direction (…C-2O-C…) about five times higher than that along the zigzag (…C-C…) direction. The predicted thermal conductivity (>3000 Wm−1K−1 at 300 K) of graphene monoxide is 80% of that of graphene along the armchair direction for large sample lateral sizes (>5 μm). In addition, heat is predominantly carried by longitudinal acoustic phonons along the armchair direction, while the contribution from the transverse acoustic phonon mode is prevalent along the zigzag direction.