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Descriptor for C₂N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

ABSTRACT: Developing highly active cluster catalysts for the bifunctional oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is significant for future renewable energy technology. Here, we employ first-principles calculations combined with a genetic algorithm to explore the activity trends of transition metal clusters supported on C₂N. Our results indicate that the supported clusters, as bifunctional catalysts for the OER and the ORR, may outperform single-atom catalysts. In particular, the C₂N-supported Ag₆ cluster exhibits outstanding bifunctional activity with low overpotentials. Mechanistic analysis indicates that the activity of the cluster is related to the number of atoms in the active site as well as the interaction between the intermediate and the cluster. Accordingly, we identify a descriptor that links the intrinsic properties of the clusters with the activity of both the OER and the ORR. This work provides guidelines and strategies for the rational design of highly efficient bifunctional cluster catalysts.

SUBMITTER: Pan J

PROVIDER: S-EPMC10895691 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature

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Descriptor for C<sub>2</sub>N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

Pan Jing J Li Min M Filot Ivo A W IAW Wang Hui H Hensen Emiel J M EJM Zhang Long L

The journal of physical chemistry letters 20240215 7

Developing highly active cluster catalysts for the bifunctional oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is significant for future renewable energy technology. Here, we employ first-principles calculations combined with a genetic algorithm to explore the activity trends of transition metal clusters supported on C<sub>2</sub>N. Our results indicate that the supported clusters, as bifunctional catalysts for the OER and the ORR, may outperform single-atom catalysts. In pa ...[more]

PMID: 38358260

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Project description:Ag-based electrocatalysts are promising candidates to catalyze the sluggish oxygen reduction reaction (ORR) in anion exchange membrane fuel cells (AEMFC) and oxygen evolution reaction (OER) in unitized regenerative fuel cells. However, to be competitive with existing technologies, the AEMFC with Ag electrocatalyst must demonstrate superior performance and long-term durability. The latter implies that the catalyst must be stable, withstanding harsh oxidizing conditions. Moreover, since Ag is typically supported by carbon, the strict stability requirements extend to the whole Ag/C catalyst. In this work, Ag supported on Vulcan carbon (Ag/VC) and mesoporous carbon (Ag/MC) materials is synthesized, and their electrochemical stability is studied using a family of complementary techniques. We first employ an online scanning flow cell combined with inductively coupled plasma mass spectrometry (SFC-ICP-MS) to estimate the kinetic dissolution stability window of Ag. Strong correlations between voltammetric features and the dissolution processes are discovered. Very high silver dissolution during the OER renders this material impractical for regenerative fuel cell applications. To address Ag stability during AEMFC load cycles, accelerated stress tests (ASTs) in O2-saturated solutions are carried out in rotating disk electrode (RDE) and rotating ring-disk electrode (RRDE) setups. Besides tracking the ORR performance evolution, an ex situ long-term Ag dissolution study is performed. Moreover, morphological changes in the catalyst/support are tracked by identical-location transmission electron microscopy (RDE-IL-TEM). Voltammetry analysis before and after AST reveals a smaller change in ORR activity for Ag/MC, confirming its higher stability. RRDE results reveal a higher increase in the H2O2 yield for Ag/VC after the ASTs. The RDE-IL-TEM measurements demonstrate different degradation processes that can explain the changes in the long term performance. The results in this work point out that the stability of carbon-supported Ag catalysts depends strongly on the morphology of the Ag nanoparticles, which, in turn, can be tuned depending on the chosen carbon support and synthesis method.

Dataset Information

Descriptor for C₂N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

Publications

Descriptor for C<sub>2</sub>N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

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Descriptor for C2N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

Publications

Descriptor for C<sub>2</sub>N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.

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OmicsDI is part of the ELIXIR infrastructure

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Descriptor for C₂N-Supported Single-Cluster Catalysts in Bifunctional Oxygen Evolution and Reduction Reactions.