The adsorption and stability of Cu_n (n = 1–4) clusters on CuAlO₂ (11$\overline{\text{2}}$0) surface and oxygen defective CuAlO₂ (11$\overline{\text{2}}$0) surface (CuAlO₂ (11$\overline{\text{2}}$0)dO surface) have been systematically researched by spin-polarized DFT-D + U calculations and atomic thermodynamics. It has been found that the adsorption of Cu_n clusters on CuAlO₂ (11$\overline{\text{2}}$0)dO surface is much stronger than on CuAlO₂ (11$\overline{\text{2}}$0) surface due to more charge transfer in the presence of oxygen defect. The stability mechanism of Cu_n on CuAlO₂ surfaces is analyzed by using Bader charge, partial density of states (PDOS) and work function. It has been also found that Cu_n clusters (n = 1–4) on CuAlO₂ (11$\overline{\text{2}}$0) and CuAlO₂ (11$\overline{\text{2}}$0)dO surfaces are reconstructed under CO pressure. Moreover, the stability of Cu_n clusters on both CuAlO₂ (11$\overline{\text{2}}$0) surfaces under CO pressure is analyzed using the phase diagrams which are drawn by atomic thermodynamics.

Cu _n (n = 1–4) 团簇在 CuAlO ₂ (11$\overline{\text{2}}$0) 表面和氧缺陷 CuAlO ₂ (11$\overline{\text{2}}$0) 表面 (CuAlO ₂ (11$\overline{\text{2}}$0)dO 表面) 已通过自旋极化 DFT-D + U 计算和原子热力学进行了系统研究。已经发现，Cu _n簇在 CuAlO ₂上的吸附（11$\overline{\text{2}}$0)dO 表面比 CuAlO ₂ (11$\overline{\text{2}}$0) 由于在氧缺陷存在下更多的电荷转移，表面。利用Bader电荷、部分态密度(PDOS)和功函数分析了Cu _n在CuAlO ₂表面的稳定机制。还发现CuAlO ₂上的Cu _n簇 (n = 1–4) (11$\overline{\text{2}}$0) 和 CuAlO ₂ (11$\overline{\text{2}}$0) dO 表面在 CO 压力下重建。此外，Cu _n簇在 CuAlO ₂ (11$\overline{\text{2}}$0) 使用原子热力学绘制的相图分析 CO 压力下的表面。