This work establishes a comprehensive analysis of the role of steps and kinks of the Au(3 1 0) surface in the generation of active oxygen species and elucidates the reaction pathway for methanol oxidation to formaldehyde. We have considered two possibilities for the OO bond splitting in molecular O₂: via a dissociative O₂ adsorption or a direct reaction of O₂ with methanol. Both reaction pathways more favorably take place on the step edges of Au(3 1 0) than on flat Au(1 1 1). Depending on the adsorption positions of O₂, different dissociation pathways are possible, where the most favored path shows a substantially lower activation barrier compared to the flat gold surface. Atomic oxygen generated on the surface, prefers to build OAuO fragments with stronger binding to the surface than individually adsorbed O. The reaction pathways for methanol reaction with O and O₂ have been analyzed and compared. The direct reaction of methanol with molecular oxygen (an associative mechanism) proceeds via a formation of the OOH intermediate and its further dissociation to O and OH. This reaction sequence has low activation barriers of 0.3–0.4 eV and therefore should be preferred over O₂ dissociation to atomic O and the following reaction of O with methanol. By analogy, O₂ can react with water generating OOH with similarly low activation barriers. We have supported the proposed associative mechanism by microkinetic modeling.

这项工作建立了Au（3 1 0）表面的台阶和纽结在活性氧物种产生中的作用的综合分析，并阐明了甲醇氧化为甲醛的反应途径。我们已经考虑了O O键在分子O _2中分裂的两种可能性：通过解离性O ₂吸附或O ₂与甲醇的直接反应。与平坦的Au（1 1 1）相比，两条反应路径更有利地发生在Au（3 1 0）的台阶边缘上。取决于O ₂的吸附位置，不同的解离途径是可能的，与平的金表面相比，最优选的途径显示出显着较低的活化势垒。在表面生成的原子氧比在单个吸附的O上更倾向于生成与表面结合更牢固的O Au O碎片。已经分析和比较了甲醇与O和O ₂反应的反应路径。甲醇与分子氧的直接反应（缔合机理）是通过OOH中间体的形成及其进一步离解为O和OH进行的。该反应序列的活化势垒较低，为0.3–0.4 eV，因此，与O ₂解离成原子O以及随后的O与甲醇反应相比，应优先选择。打个比方，O ₂可以与水发生反应，生成具有类似低活化势垒的OOH。我们已经通过微动力学模型支持了所提出的缔合机制。