The insights into an Rh single-atom catalyst (SAC) stabilized on CeO₂(1 1 1) 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(1 1 1) 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(1 1 1) surface as (Rh)_ads, (RhOH)_ads, (RhO)_ads structures.

通过对各种结构模型采用 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 CeO ₂ (1  1 1) 表面上的 Rh 单原子催化剂 (SAC) 的见解。 研究的可能模型包括 (Rh) _ads、 (RhOH) _ads、 (RhO ₂ H ₂ ) _ads、 (RhO) _ads、 (RhO ₂ ) _ads、 (Rh) _subCe和 (Rh) _subO物种。为了与单个 Rh 原子种类进行比较，Rh ₄簇沉积在 CeO ₂ (1  1 1) 还研究了表面。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物种稳定地存在于CeO ₂ (1  1  1)表面，如(Rh) _ads , (RhOH) _ads , (RhO )_广告结构。