Discovery of Acid-Stable Oxygen Evolution Catalysts: High-Throughput Computational Screening of Equimolar Bimetallic Oxides
| Autor: | Seoin Back, Kevin Tran, Zachary W. Ulissi |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
Oxygen evolution 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Electrochemical energy conversion Combinatorial chemistry Bottleneck 0104 chemical sciences Catalysis Acid stable General Materials Science 0210 nano-technology Throughput (business) Bimetallic strip |
| Zdroj: | ACS Applied Materials & Interfaces. 12:38256-38265 |
| ISSN: | 1944-8252 1944-8244 |
| DOI: | 10.1021/acsami.0c11821 |
| Popis: | Discovering acid-stable, cost-effective and active catalysts for oxygen evolution reaction (OER) is critical since this reaction is bottlenecking many electrochemical energy conversion systems. Current systems use extremely expensive iridium oxide catalysts. Identifying Ir-free or catalysts with reduced Ir-composition has been suggested as goals, but no systematic strategy to discover such catalysts has been reported. In this work, we performed high-throughput computational screening to investigate bimetalic oxide catalysts with space groups derived from those of IrO$_x$, identified promising OER catalysts predicted to satisfy all the desired properties: Co-Ir, Fe-Ir and Mo-Ir bimetallic oxides. We find that for the given crystal structures explored, it is essential to include noble metals to maintain the acid-stability, although one-to-one mixing of noble and non-noble metal oxides could keep the materials survive under the acidic conditions. Based on the calculated results, we provide insights to efficiently perform future high-throughput screening to discover catalysts with desirable properties. |
| Databáze: | OpenAIRE |
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