A microkinetic analysis in terms of DFT-calculated temperature-dependent Gibbs free energies was performed for the oxidation reactions of CO and H on a model MnO cluster. Apparent activation energies data predict a peculiar CO preferential oxidation pattern of Mn(IV) sites in presence of hydrogen (PROX) substantiated by the unprecedented PROX behavior of a nanocomposite MnCeO catalyst in the range of 353–423 K under both ideal and real process conditions. Micro- and macrokinetic data on the “model” cluster and “real” catalyst are discussed.

中文翻译：

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MnO2 催化剂上的 CO-PROX：基于 DFT 的微动力学和实验宏观动力学方法

根据 DFT 计算的温度依赖性吉布斯自由能，对模型 MnO 团簇上 CO 和 H 的氧化反应进行了微动力学分析。表观活化能数据预测了在氢气存在下 Mn(IV) 位点的特殊 CO 优先氧化模式 (PROX)，这一点由纳米复合材料 MnCeO 催化剂在理想和实际工艺条件下在 353–423 K 范围内前所未有的 PROX 行为证实。讨论了“模型”簇和“真实”催化剂的微观和宏观动力学数据。