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在分子尺度上介绍了Au/TiO2(110)模型催化剂表面和单晶Au表面CO氧化反应机理和活性位、以及H2O的作用.在低温(<320 K), H2O起着促进CO氧化的作用, CO氧化的活性位位于金纳米颗粒与TiO2载体界面(Auδ+–Oδ––Ti)的周边. O2和H2O在金纳米颗粒与TiO2载体界面边缘处反应形成OOH,而形成的OOH使O–O键活化,随后OOH与CO反应生成CO2.300 K时CO2的形成速率受限于O2压力与该反应机理相印证.相反,在高温(>320 K)下,因暴露于CO中而导致催化剂表面重组，在表面形成低配位金原子.低配位的金原子吸附O2,随后O2解离,并在金属金表面氧化CO.

We describe the reaction mechanism and active sites for CO oxidation over a Au/TiO2(110) model surface and Au single‐crystal surfaces, along with the role of H2O, on a molecular scale. At low tem‐perature (<320 K), H2O played an essential role in promoting CO oxidation, and the active site for CO oxidation was the perimeter of the interface between the gold nanoparticles and the TiO2 sup‐port (Auδ+–Oδ––Ti). We believe that the O–O bond was activated by the formation of OOH, which was produced directly from O2 and H2O at the perimeter of the interface between the gold nanoparticles and the TiO2 support, and consequently OOH reacted with CO to form CO2. This reaction mechanism explains the dependence of the CO2 formation rate on O2 pressure at 300 K. In contrast, at high temperature (>320 K), low‐coordinated gold atoms built up on the surface as a result of surface reconstruction due to exposure to CO. The low‐coordinated gold atoms adsorbed O2, which then dissociated and oxidized CO on the metallic gold surface.