Identification of a Durability Descriptor for Molecular Oxygen Reduction Reaction Catalysts

Nagaprasad Reddy Samala, Ariel Friedman, Lior Elbaz, Ilya Grinberg

Research output: Contribution to journalArticlepeer-review

Abstract

The development of durable platinum-group-metal-free oxygen reduction reaction (ORR) catalysts is a key research direction for enabling the wide use of fuel cells. Here, we use a combination of experimental measurements and density functional theory calculations to study the activity and durability of seven iron-based metallophthalocyanine (MPc) ORR catalysts that differ only in the identity of the substituent groups on the MPcs. While the MPcs show similar ORR activity, their durabilities as measured by the current decay half-life differ greatly. We find that the energy difference between the hydrogenated intermediate structure and the final demetalated structure (ΔEdemetalation) of the MPcs is linearly related to the degradation reaction barrier energy. Comparison to the degradation data for the previously studied metallocorrole systems suggested that ΔEdemetalation also serves as a descriptor for the corrole systems and that the high availability of protons at the active site due to the COOH group of the o-corrole decreases the durability.

Original languageEnglish
Pages (from-to)481-489
Number of pages9
JournalJournal of Physical Chemistry Letters
Volume15
Issue number2
DOIs
StatePublished - 18 Jan 2024

Bibliographical note

Publisher Copyright:
© 2024 American Chemical Society.

Funding

This work was partially supported by funding from the Israeli Ministry of Energy, the Israeli Ministry of Science, and The Smart Mobility Initiative. It was conducted in the framework of the Israeli Fuel Cells Consortium (part of INREP). A.F. thanks the Israeli Ministry of Energy for his fellowship.

FundersFunder number
Israeli Fuel Cells Consortium
Israeli Ministry of Science
Israel National Research Center for Electrochemical Propulsion
Ministry of Energy, Israel

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