Document Type
Article
Publication Date
2-1-2017
Abstract
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.
Publication Source (Journal or Book title)
Catalysis Today
First Page
220
Last Page
231
Recommended Citation
McKee, W., Patterson, M., Frick, J., Sprunger, P., & Xu, Y. (2017). Adsorption of transition metal adatoms on h-BN/Rh(111): Implications for nanocluster self-assembly. Catalysis Today, 280, 220-231. https://doi.org/10.1016/j.cattod.2016.09.030