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In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells

Choi, Jungwoo and Kwon, Soonho and Park, Youngtae and Kang, Ku and Lee, Hyuck Mo (2021) In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells. Journal of Physical Chemistry Letters, 12 (24). pp. 5660-5667. ISSN 1948-7185. doi:10.1021/acs.jpclett.1c01084. https://resolver.caltech.edu/CaltechAUTHORS:20210623-163333355

[img] PDF (Elements, materials, space groups, and crystal structures that were explored through the high-throughput screening; overpotential calculation details; structure of XAg5 with P6/mmm (hexagonal) (X= Ba, Sr and Eu)) - Supplemental Material
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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jpclett.1c01084DOIArticle
ORCID:
AuthorORCID
Choi, Jungwoo0000-0003-3988-6331
Kwon, Soonho0000-0002-9225-3018
Lee, Hyuck Mo0000-0003-4556-6692
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.
Funders:
Funding AgencyGrant Number
National Research Foundation of KoreaNRF-2020R1A5A6017701
National Research Foundation of KoreaNRF-2017R1E1A1A03071049
Subject Keywords:Redox reactions, Alloys, Catalysts, Dissolution, Materials
Issue or Number:24
DOI:10.1021/acs.jpclett.1c01084
Record Number:CaltechAUTHORS:20210623-163333355
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210623-163333355
Official Citation:In Silico High-Throughput Screening of Ag-Based Electrocatalysts for Anion-Exchange Membrane Fuel Cells. Jungwoo Choi, Soonho Kwon, Youngtae Park, Ku Kang, and Hyuck Mo Lee. The Journal of Physical Chemistry Letters 2021 12 (24), 5660-5667; DOI: 10.1021/acs.jpclett.1c01084
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109553
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:23 Jun 2021 18:13
Last Modified:06 Jul 2021 21:30

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