The Surface Structure of Cu₂O(100)

Abstract

Despite the industrial importance of copper oxides, the nature of the (100) surface of Cu 2 O has remained poorly understood. The surface has previously been subject to several theoretical and experimental studies, but has until now not been investigated by atomically resolved microscopy or high-resolution photoelectron spectroscopy. Here we determine the atomic structure and electronic properties of Cu 2 O(100) by a combination of multiple experimental techniques and simulations within the framework of density functional theory (DFT). Low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) characterized the three ordered surface structures found. From DFT calculations, the structures are found to be energetically ordered as (3,0;1,1), c(2 × 2), and (1 × 1) under ultrahigh vacuum conditions. Increased oxygen pressures induce the formation of an oxygen terminated (1 × 1) surface structure. The most common termination of Cu 2 O(100) has previously been described by a (3√2 × √2)R45°unit cell exhibiting a LEED pattern with several missing spots. Through atomically resolved STM, we show that this structure instead is described by the matrix (3,0;1,1). Both simulated STM images and calculated photoemission core level shifts compare favorably with the experimental results.

Computational analysis of the early stage of cuprous oxide sulphidation: a top-down process

“…Both surface facets were represented by their most stable terminations under oxygen-lean conditions: the non-polar, stoichiometric O-terminated (111) surface and the Cu-terminated (100) surface, as shown in Figure 1 [18][19][20][21]. In the present study, we investigate the early stages of sulphidation of cuprous oxide under vacuum conditions.…”

Photocatalytic activity enhancement of Cu2O cubes functionalized with 2-ethynyl-6-methoxynaphthalene through band structure modulation

“…8a–c). 33,41–44 After the molecular functionalization, significant changes in the band structures, particularly for the {100} and {110} surfaces, can be easily identified. Fig.…”

Studying the Conversion Mechanism to Broaden Cathode Options in Aqueous Zinc‐Ion Batteries

“…Mapping images show the uniform distribution of Cu and Oe lements.T he HAADF STEM image shows au niform d-space of 2.46 ,c orresponding to the lattice plane of (111), which indicates perfect crystallinity (Figure 5c). [37] After Zn 2+ storage,h owever,t he cubic morphology was damaged although some particles can still be observed with irregular cubic morphology (Figure 5d). Electron energy loss spectroscopy (EELS) analysis was carried out to determine the oxidation state of Cu before/after discharging by analyzing its L3and L2fine structures (Figure 5e).…”