Supported atomic dispersion metals are of great interest, and the interfacial effect between isolated metal atoms and supports is crucial in heterogeneous catalysis. Herein, the behavior of single-atom Cu catalysts dispersed on CeO₂ (100), (110), and (111) surfaces has been studied by DFT + U calculations. The interactions between ceria crystal planes and isolated Cu atoms together with their corresponding catalytic activities for CO oxidation are investigated. The CeO₂ (100) and (111) surfaces can stabilize active Cu⁺ species, while Cu exists as Cu²⁺ on the (110) surface. Cu⁺ is certified as the most active site for CO adsorption, which can promote the formation of the reaction intermediates and reduce reaction energy barriers. For the CeO₂ (100) surface, the interaction between CO and Cu is weak and the CO adsorbate is more likely to activate the subsurface oxygen. The catalytic performance is closely related to the binding strength of CO to the active Cu single atoms on the different subsurfaces. These results bring a significant insight into the rational design of single metal atoms on ceria and other reducible oxides.

中文翻译：

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地下氧化物对用于 CO 氧化的 Cu1/CeO2 单原子催化剂的影响：理论研究

负载原子分散金属引起了人们的极大兴趣，孤立的金属原子和载体之间的界面效应在多相催化中至关重要。_{在此，通过 DFT + U 计算研究了分散在 CeO 2} (100)、(110) 和 (111) 表面上的单原子 Cu 催化剂的行为。研究了二氧化铈晶面和孤立的 Cu 原子之间的相互作用及其相应的 CO 氧化催化活性。CeO ₂ (100)和(111)表面可以稳定活性Cu ⁺物质，而Cu在(110)表面上以Cu ^{2+的形式存在。}铜⁺被证明是最活跃的CO吸附位点，可以促进反应中间体的形成，降低反应能垒。对于CeO ₂ (100) 表面，CO 和Cu 之间的相互作用较弱，CO 吸附物更容易激活次表层氧。催化性能与CO对不同亚表面活性Cu单原子的结合强度密切相关。这些结果为合理设计二氧化铈和其他可还原氧化物上的单个金属原子提供了重要的见解。