What does this research mean for the field?

Axial halogen ligand coordination effectively modulates the interaction between oxygenated intermediates and 3d-transition metal active centers in phthalocyanine molecules, yielding highly active bifunctional OER/ORR electrocatalysts with low overpotentials. Novelty: ClaimNovelty.NOVEL_FINDING. Consensus alignment: ConsensusAlignment.SUPPORTS_CONSENSUS.

What question did this study set out to answer?

This research aims to develop efficient bifunctional electrocatalysts for oxygen evolution and reduction reactions using transition metal phthalocyanines.

March 26, 2026

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3d–Transition Metal Doped Axially Coordinated Phthalocyanine Molecules as Highly Active Electrocatalysts for Oxygen Evolution/Reduction Reactions: A Machine Learning and DFT Study

Key Points

This research aims to develop efficient bifunctional electrocatalysts for oxygen evolution and reduction reactions using transition metal phthalocyanines.
Employed density-functional theory (DFT) for computational modeling of 3d transition metal phthalocyanines with halogen ligands.
Utilized machine learning to screen 45 different 3d-transition metal phthalocyanine systems.
Conducted high-throughput screening to identify electrocatalysts with low bifunctional overpotential.
Identified CoPc with a bifunctional overpotential of 0.40 V, and FePc–F and MnPc–Br with overpotentials of 0.93 V and 0.82 V respectively.
Demonstrated that axial halogen ligands significantly modulate catalyst performance by affecting oxygenated intermediate interactions.
Identified four key descriptors (dTM, rTM, εd, Qe) for predicting OER/ORR activity trends.

Abstract

The electrocatalytic oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) are key processes in renewable energy technologies, which are important for improving the energy conversion efficiency and promoting sustainable development. Despite significant progress in this area, the development of efficient, stable, and economical bifunctional catalysts still faces many challenges. In this paper, axial halogen ligands (X = F, Cl, Br, I) are chosen as an effective means to strategically modulate the OER/ORR activity of 3d TM phthalocyanine molecule (TMPc). We employ an integrated approach combining density–functional theory calculations with machine learning (ML), aiming to efficiently screen 45 different 3d–TMPc–X systems. Through high–throughput screening, we successfully identified a variety of electrocatalysts with low bifunctional overpotential (ηBi), such as CoPc (ηBi = 0.40 V), FePc–F (ηBi = 0.93 V) and MnPc–Br (ηBi = 0.82 V). The superior performance of these candidates is mainly attributed to their optimized and moderate interactions with oxygen–containing intermediates, which is consistent with the established principles of catalytic fouling relationships and volcano diagrams. Notably, the results show that adsorption of axial halogen ligands is an effective strategy to modulate the strength of the interaction between the oxygenated intermediate and the 3d–TM active center. This modulation significantly affected the bifunctional activity of the catalysts, suggesting that the catalytic performance is not only influenced by the choice of the central TM, but also decisively by the nature of the axial halogen ligands. In addition, machine learning analysis identified four key descriptors (dTM, rTM, εd, and Qe) that can effectively characterize the OER/ORR activity trends of the 3d–TMPc–X series. This study indicates that axial halide coordination is a promising strategy for developing advanced OER/ORR electrocatalysts.

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Cite This Study

Wang et al. (Tue,) studied this question.

synapsesocial.com/papers/69c4cd98fdc3bde44891a355 https://doi.org/https://doi.org/10.1021/acs.langmuir.5c06158

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