Atomistic determination of the surface structure of Cu<sub>2</sub>O (111) and Cu<sub>2</sub>O (110): experiment and theory

ORAL

Abstract

Photocatalytic reactions on the surface of cuprous oxide (Cu2O) hinge on atomic scale structure of the defected Cu2O surfaces; however, to date, the atomic morphologies of these surfaces have not been unambiguously characterized. In this work, high-resolution ultrahigh vacuum (UHV) scanning tunneling microscopy (STM) and density functional theory (DFT) calculations combined with STM simulations have been used to determine the structure of the defected (111) and (110) surfaces of a Cu2O bulk crystal. Under STM, the imaged Cu2O (111) surface is dominated by coordinatively unsaturated copper atoms, and atomic-scale defects including the Cu vacancy and the O-vacancy-induced local surface restructuring [1,2] are identified. The Cu2O(110) surface reveals aggregation of defects and periodic distortions of the atomic rows.

[1] R. Zhang, L. Li, L. Frazer, K. B. Chang, K. R. Poeppelmeier, M. K. Y. Chan, J. R. Guest, Phys. Chem. Chem. Phys. 20, 27456 (2018).
[2] L. Li, R. Zhang, J. Vinson, E. L. Shirley, J. P. Greeley, J. R. Guest, M. K. Y. Chan, Chem. Mater. 30, 1912 (2018).

*Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.

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Presenters

  • Jeffrey Guest

    • Argonne Natl Lab
    • Center for Nanoscale Materials, Argonne National Laboratory

Authors

  • Jeffrey Guest

    • Argonne Natl Lab
    • Center for Nanoscale Materials, Argonne National Laboratory

  • Rui Zhang

    • Department of Physical and Material Sciences, Anhui University

  • Liang Li

    • Center for Nanoscale Materials, Argonne National Laboratory

  • Laszlo Frazer

    • Centre of Excellence in Exciton Science, University of New South Wales

  • Kelvin B. Chang

    • Department of Chemistry, Northwestern University

  • Kenneth R Poeppelmeier

    • Department of Chemistry, Northwestern University

  • Maria Chan

    • Argonne Natl Lab
    • Center for Nanoscale Materials, Argonne National Laboratory