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The hexagonal boron nitride (h-BN) nanomesh is a promising 2D material for driving the self-assembly of metal nanoparticles with potential catalytic applications. Herein the adsorption of Au, Pt, Ag, Pd, Cu, and Ni adatoms on h-BN/Rh(111) is investigated using density functional theory (DFT) calculations to determine the ability of this pore-wire structure to facilitate the formation of size-limited, monodisperse metal nanoparticles. While all six metal atoms exhibit covalent coupling and negative charging following their adsorption in the pore region, only Au and Pt have sufficiently large barriers (>1.2 eV) to prevent pore-to-pore diffusion at room temperature. In contrast, Ag and Cu have pore-to-pore diffusion barriers of only ∼0.5 eV, while Pd and Ni show no special affinity for any specific region of the nanomesh. For verification, we have imaged Au, Pt, and Ag on h-BN/Rh(111) at room temperature and submonolayer depositions using STM. Au and Pt form numerous small nanoparticles confined to the pore regions, whereas Ag only forms a few large particles. The difference is fully consistent with the DFT predictions, indicating that our approach has qualitatively predictive power for nanoparticle nucleation and growth behavior on the h-BN/Rh(111) nanomesh.

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Catalysis Today

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