Atomic Structure of the Cu2O(111) Surface: A Transmission Electron Microscopy and DFT + U Study

The atomic structures of Cu 2 O surfaces can significantly affect catalytic properties. By combining aberration‐corrected transmission electron microscopy (TEM) with density functional theory (DFT) calculations, it is shown that the Cu 2 O(111) surface stabilizes in a bulk‐truncated 1 × 1 structure with coordinatively unsaturated Cu atoms under low‐oxygen conditions. This differs from the known 1 × 1‐Cu CUS structure with coordinatively unsaturated Cu atom vacancies.