The insights into an Rh single-atom catalyst (SAC) stabilized on CeO2(111) surface is studied by employing DFT + U calculations on various structural models and comparing with the experimental spectral data from the literature. The possible models investigated include (Rh)ads, (RhOH)ads, (RhO2H2)ads, (RhO)ads, (RhO2)ads, (Rh)subCe, and (Rh)subO species. For a comparison with single Rh atom species, Rh4 cluster deposited on CeO2(111) surface is also investigated. Based on the calculated results of CO adsorption properties and the comparison with experimental data , we can figure out that single-atom Rh species stably reside on CeO2(111) surface as (Rh)ads, (RhOH)ads, (RhO)ads structures.

中文翻译：

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DFT 对稳定在 CeO2（1 1 1） 表面的 Rh 单原子催化剂的电子结构的见解


通过在各种结构模型上采用 DFT + U 计算并与文献中的实验光谱数据进行比较，研究了对稳定在 CeO2（111） 表面的 Rh 单原子催化剂 （SAC） 的见解。研究的可能模型包括 （Rh）ads、（RhOH）ads、（RhO2H2）ads、（RhO）ads、（RhO2）ads、（Rh）subCe 和 （Rh）subO 物种。为了与单个 Rh 原子种类进行比较，还研究了沉积在 CeO2（111） 表面上的 Rh4 簇。根据CO吸附性能的计算结果和与实验数据的比较，我们可以得出单原子Rh物质以（Rh）ads、（RhOH）ads、（RhO）ads结构稳定地存在于CeO2（111）表面上。