Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction

作     者：Back, Seoin Hansen, Martin H. Torres, Jose A. Garrido Zhao, Zhenghang Norskov, Jens K. Siahrostami, Samira Bajdich, Michal 

作者机构：Stanford Univ Dept Chem Engn SUNCAT Ctr Interface Sci & Catalysis Stanford CA 94305 USA SLAC Natl Accelerator Lab SUNCAT Ctr Interface Sci & Catalysis 2575 Sand Hill Rd Menlo Pk CA 94025 USA Tech Univ Denmark Dept Phys DK-2800 Lyngby Denmark 

出 版 物：《ACS APPLIED MATERIALS & INTERFACES》 (美国化学会应用材料与界面)

年 卷 期：2019年第11卷第2期

页      面：2006-2013页

核心收录：

学科分类：0817[工学-化学工程与技术] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Toyota Research Institute Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [NRF-2017R1A6A3A03006971] Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] 

主　　题：oxide oxy-hydroxide FCC metal supports density functional theory calculations oxygen reduction reaction Pourbaix diagrams correlation analysis multivariant linear regression 

摘      要：Developing cost-effective oxygen electrocatalysts with high activity and stability is key to their commercialization. However, economical earth-abundant catalysts based on first-row transition-metal oxides suffer from low electrochemical stability, which is difficult to improve without compromising their activity. Here, using density functional theory calculations, we demonstrate that noble-metal supports lead to bifunctional enhancement of both the stability and the oxygen reduction reaction (ORR) activity of metal (oxy-hydro) oxide nanoislands. We observe a significant stabilization of supported nanoislands beyond the intrinsic stability limits of bulk phases, which originates from a favorable lattice mismatch and reductive charge transfer from oxophilic supports. We discover that interfacial active sites (located between the nanoisland and the support) reinforce the binding strength of reaction intermediates, hence boosting ORR activity. Considering that both stability and activity lead to discovery of CoOOH vertical bar Pt, NiOOH vertical bar Ag, and FeO2 vertical bar Ag as viable systems for alkaline ORR, we then use a multivariant linear regression method to identify elementary descriptors for efficient screening of promising cost-effective nanoisland vertical bar support catalysts.