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Atomistic determination of the surface structure of Cu2O (111): experiment and theory


Cuprous oxide (Cu2O) is a promising catalyst for several important reactions. However, the atomic structure of defected Cu2O surfaces, which critically affects the catalytic properties both thermodynamically and kinetically, are not unambiguously characterized. High-resolution scanning tunneling microscopy (STM), combined with density functional theory (DFT) calculations and STM simulations, has been used to determine the atomic structure of the (111) surface of a Cu2O bulk crystal. The single crystal surface, processed by ultrahigh vacuum cleaning and oxygen annealing, shows a (1×1) periodicity in low-energy electron diffraction pattern. The pristine (defect-free) Cu2O (111) surface exhibits a lattice of protrusions with hexagonal symmetry under STM, which is attributed to the dangling bonds of the coordinatively unsaturated copper (CuU) atoms on the surface. Two types of surface atomic defects are also identified, including the CuU vacancy and the oxygen-vacancy-induced local surface restructuring. The electronic structure of this surface measured by dI/dV spectroscopy shows an energy band gap of ~1.6−2.1 eV. Consistent with dI/dV measurements, DFT calculations identified surface states within the electronic band gap arising from the Cu ions on the surface. Our results provide a clear picture of the pristine and defected Cu2O (111) surface structure in addition to the formation mechanism of the reconstructed surface, paving the way toward studying the site-dependent reactivity of this surface.

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Publication details

The article was accepted on 09 Oct 2018 and first published on 12 Oct 2018

Article type: Paper
DOI: 10.1039/C8CP06023A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Atomistic determination of the surface structure of Cu2O (111): experiment and theory

    R. Zhang, L. Li, L. Frazer, K. B. Chang, K. Poeppelmeier, M. Chan and J. R. Guest, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP06023A

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