We report an advanced configurational sampling method that uses density functional theory (DFT) to design a highly active catalyst for conversion of CO into less-harmful products, under ambient conditions. The reaction pathway for CO oxidation by O₂ on ultra-small 13-Atom bimetallic Ag₇Au₆ cluster has two possible mechanisms, namely, stepwise adsorption and co-adsorption. The rate-determining step involving with CO-O association via a co-adsorption process shows a significantly small barrier of 0.21 eV. Furthermore, microkinetic simulation results suggest that CO oxidation rates and the optimal temperature for CO oxidation exhibit both greater performances for the co-adsorption pathway, compared to that for a stepwise-adsorption mechanism. Our new proposed mechanism suggests that the bimetallic Ag₇Au₆ catalyst is active for CO oxidation at room temperatures. Thus, it has potential application as a highly-active catalyst for conversion of carbon monoxide into less toxic CO₂.

我们报告了一种先进的配置采样方法，该方法使用密度泛函理论（DFT）设计了一种高活性催化剂，用于在环境条件下将CO转化为危害较小的产品。O ₂在超小13原子双金属Ag ₇ Au ₆簇上被O ₂氧化CO的反应途径有两种可能的机理，即逐步吸附和共吸附。通过CO-O关联进行的速率确定步骤共吸附过程显示出0.21 eV的很小的势垒。此外，微动力学模拟结果表明，与逐步吸附机理相比，CO氧化速率和最佳氧化温度都对共吸附途径表现出更高的性能。我们提出的新机理表明，双金属Ag ₇ Au ₆催化剂在室温下对CO氧化具有活性。因此，它具有作为高活性催化剂用于将一氧化碳转化为毒性较小的CO _2的潜力。