In this work, for the first time to the best of our knowledge, Cu₂O was observed during the catalytic process of the reverse water-gas shift on Cu nanoparticles at atomic resolution. Formation of copper oxide in CO₂ environment alone demonstrated that the redox mechanism may be dominant compared with the COOH-X mechanism, which was hardly occurred in the absence of H_2. Further molecular dynamics simulation and first principles analysis indicated that low generalized coordination number Cu active atoms are responsible for the oxidation of catalysts. This work will be helpful to better understand dynamic catalytic processes on metal nanoparticles.

中文翻译：

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在反向水煤气变换反应中以原子分辨率可视化铜纳米颗粒的氧化

在这项工作中，在第一次到我们所知，铜₂被期间在原子分辨率上的Cu纳米粒子的反向水煤气变换的催化过程观察到O操作。仅在CO ₂环境中形成氧化铜表明与COOH-X机理相比，氧化还原机理可能占主导地位，而在没有H ₂的情况下则几乎不会发生_。进一步的分子动力学模拟和第一原理分析表明，低配位配位数铜活性原子负责催化剂的氧化。这项工作将有助于更好地了解金属纳米粒子的动态催化过程。