In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells
Abstract
The alkaline environment in anion-exchange membrane fuel cells allows the use of Pt-free electrocatalysts, thus reducing the system cost. We performed a theoretical high-throughput study of various low-cost Ag-based oxygen reduction reaction anode electrocatalysts and assessed their catalytic performance using density functional theory. From the Materials Project database, a total of 106 binary Ag alloys were investigated by estimating their heat of formation, dissolution potential, and overpotential on low-index surfaces. We confirmed that EuAg₅, BaAg₅, and SrAg₅ have higher catalytic activities and durabilities than pure Ag. By following the chemical trend of the results, we further proposed LaAg₅ and PrAg₅, which were not included in the database, as promising candidates. All candidates are in the space group P6/mmm and contain alkaline earth metal or lanthanide elements.
Additional Information
© 2021 American Chemical Society. Received: April 6, 2021; Accepted: June 9, 2021. This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (nos. NRF-2020R1A5A6017701 and NRF-2017R1E1A1A03071049). Author Contributions: Both authors contributed equally to this work. The authors declare no competing financial interest.Attached Files
Supplemental Material - jz1c01084_si_002.pdf
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Additional details
- Eprint ID
- 109553
- DOI
- 10.1021/acs.jpclett.1c01084
- Resolver ID
- CaltechAUTHORS:20210623-163333355
- NRF-2020R1A5A6017701
- National Research Foundation of Korea
- NRF-2017R1E1A1A03071049
- National Research Foundation of Korea
- Created
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2021-06-23Created from EPrint's datestamp field
- Updated
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2021-07-06Created from EPrint's last_modified field