Atomically dispersed supported catalysts show superior catalytic activity and selectivity in diverse reactions, while the challenging part is identifying the active sites and revealing the reaction mechanisms, which play essential roles in rational design of efficient catalysts to massive energy consumption reduction. Herein, an atom vacancy interface (AVI) model is proposed, for the first time, based on a case study of atomically dispersed Co atoms distributed on 2H‐MoS₂ surfaces as promising catalysts for hydrodeoxygenation (HDO) reactions. The results show that the reactive single Co atom promotes the H₂ activation and leads to largely increased sulfur vacancies adjacent to the metals and the formation of metal vacancy interfaces on the MoS₂ surface. Detailed reaction mechanism studies demonstrate that the AVI model is quite different from edge vacancy dominated unprompted MoS₂ and traditionally prepared CoMoS₂ catalysts. The novel structure results in a considerable reduction of energy barriers of three elementary steps including CO scission, hydrogenation processes, and catalytic center regeneration, and eventually boots the HDO reaction at low temperature.

中文翻译：

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在MoS2催化剂上形成原子-空位界面以进行有效的加氢脱氧反应

原子分散的负载型催化剂在各种反应中均显示出优异的催化活性和选择性，而具有挑战性的部分是确定活性位点并揭示反应机理，这在合理设计高效催化剂以降低能耗方面起着至关重要的作用。在此，首次以原子分散的Co原子分布在2H-MoS ₂表面作为加氢脱氧（HDO）反应的有前景催化剂为例，首次提出了原子空位界面（AVI）模型。结果表明，反应性单个Co原子促进H ₂活化并导致与金属相邻的硫空位大大增加，并在MoS ₂上形成金属空位界面表面。详细的反应机理研究表明，AVI模型与以空位为主的无提示MoS ₂和传统制备的CoMoS ₂催化剂完全不同。新颖的结构导致的显着降低的三个基本步骤，包括C能量壁垒 Ò断链，氢化过程，和催化中心再生，并最终靴在低温下反应HDO。