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

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review

DOI

  • Author: Back, Seoin

    Stanford University, United States

  • Author: Hansen, Martin H.

    SLAC National Accelerator Laboratory, United States

  • Author: Garrido Torres, Jose A.

    SLAC National Accelerator Laboratory, United States

  • Author: Zhao, Zhenghang

    Stanford University, United States

  • Author: Nørskov, Jens K.

    Department of Physics, Technical University of Denmark, Fysikvej, 2800, Kgs. Lyngby, Denmark

  • Author: Siahrostami, Samira

    Stanford University, United States

  • Author: Bajdich, Michal

    SLAC National Accelerator Laboratory, United States

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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|Pt, NiOOH|Ag, and FeO2|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|support catalysts.
Original languageEnglish
JournalACS Applied Materials and Interfaces
Volume11
Issue number2
Pages (from-to)2006-2013
Number of pages8
ISSN1944-8244
DOIs
Publication statusPublished - 2019
CitationsWeb of Science® Times Cited: No match on DOI

    Research areas

  • Oxide, Oxy-hydroxide, FCC metal supports, Density functional theory calculations, oxygen reduction reaction, Pourbaix diagrams, Correlation analysis, Multivariant linear regression
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