Wang Xijun, Jia Chuanyi, Sharman Edward, Zhang Guozhen, Li Xin, Jiang Jun
Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Mechanical Behavior and Design of Materials, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China.
Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina, 27606, USA.
Sci Rep. 2020 Feb 13;10(1):2552. doi: 10.1038/s41598-020-59531-0.
Composite structures have been widely utilized to improve material performance. Here we report a semiconductor-metal hybrid structure (CuO/Ag) for CO oxidation that possesses very promising activity. Our first-principles calculations demonstrate that the significant improvement in this system's catalytic performance mainly comes from the polarized charge injection that results from the Schottky barrier formed at the CuO/Ag interface due to the work function differential there. Moreover, we propose a synergistic mechanism underlying the recovery process of this catalyst, which could significantly promote the recovery of oxygen vacancy created via the M-vK mechanism. These findings provide a new strategy for designing high performance heterogeneous catalysts.
复合结构已被广泛用于改善材料性能。在此，我们报道了一种用于CO氧化的具有非常可观活性的半导体-金属混合结构（CuO/Ag）。我们的第一性原理计算表明，该体系催化性能的显著提升主要源于由于CuO/Ag界面处功函数差异形成的肖特基势垒所导致的极化电荷注入。此外，我们提出了该催化剂恢复过程的协同机制，这可以显著促进通过M-vK机制产生的氧空位的恢复。这些发现为设计高性能多相催化剂提供了一种新策略。
