【摘要】 为了了解Cu₂O（111）重构表面上负载的Au_n（n=1—8）团簇的催化性能，采用GGA-PBE密度泛函方法，运用VASP软件，系统地研究Au_n（n=1—8）团簇在Cu₂O（111）重构表面上的吸附结构和能量。可以发现Au_n（n=1—8）团簇倾向于在Cu₂O（111）重构表面以二维平面结构吸附，与表面氧原子相比，金团簇更喜欢与表面铜原子结合，且通过Bader电荷分析发现，吸附在表面铜原子上的金原子带负电荷。利用吸附能、生长/聚集能、平均结合能、PDOS（偏态密度）,功函数和d-带中心分析了Au_n（n=1—8）吸附在Cu₂O（111）重构表面的稳定性机理和催化性能。结果表明：Au₂负载在Cu₂O（111）重构表面的d-带中心更靠近费米能级，说明Au₂/Cu₂O（111）在Au_n（n=1—8）/Cu₂O中具有更优的催化活性。更多还原

【Abstract】 In order to understand the catalytic performance of Au_n（n=1-8） clusters supported on the Cu₂O（111） reconstructed surface, the adsorption structures and energies of Au_n（n=1-8） clusters on the Cu₂O（111） reconstructed surface were systematically investigated by using GGA-PBE density-pan-functional method with VASP software.It can be found that Au_n（n=1-8） clusters tend to adsorb on the Cu₂O（111） reconstructed surface in a two-dimensional planar structure, Au_n clusters prefer to bind to surface Cu atoms compared to surface oxygen atoms. Au_n atoms adsorbed on surface Cu atoms are negatively charged by Bader charge analysis.The stability mechanism and catalytic performance of Au_n（n=1-8） adsorbed on the Cu₂O（111） reconstructed surface were analysed using adsorption energy, growth/aggregation energy, average binding energy, PDOS（partial density of states）, figure-of-merit and d-band centre.The results show that the d-band centre of Au₂ supported on the reconfigured surface of Cu₂O（111） is closer to the Fermi energy level, indicating that Au₂/Cu₂O（111） has a superior catalytic activity in Au_n（n=1-8）/Cu₂O.更多还原