ArticleiScience2022
Theoretical study of the effect of coordination environment on the activity of metal macrocyclic complexes as electrocatalysts for oxygen reduction.
Article in iScience, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed, 16 citations in OpenAlex.
- N-Confused Metalloporphyrin-Based Electrocatalysts for Oxygen Reduction.Molecules (Basel, Switzerland) · 2026Review
- Dual-Enzyme-Mimicking Sites in Covalent Organic Frameworks Enable Highly Efficient Relay Electrosynthesis of Ammonia.JACS Au · 2025Article
- Same FeN4 Active Site, Different Activity: How Redox Peaks Control Oxygen Reduction on Fe Macrocycles.ACS electrochemistry · 2025Article
- 2,6-Diaminopyridine-Based Polyurea as an ORR Electrocatalyst of an Anion Exchange Membrane Fuel Cell.Polymers · 2023Article
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Authors and funding
6 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Transition metal macrocyclic complexes are appealing catalysts for electrochemical oxygen reduction reaction (ORR). Here, we perform first-principles calculations to gain a comprehensive understanding on the structure-property relationship of the metal macrocyclic complex systems. Various modifications of the complexes are considered, including centered metal, axial ligand, coordination atom, substituent, and macrocycles. Based on simulation, introduction of appropriate apical ligand can improve the performance of all the three metals, whereas replacement of nitrogen with oxygen or carbon as the coordination atoms may enhance the Ni-centered systems. The antiaromatic ring stabilizes the ∗OOH intermediate, whereas the macrocycle with reduced electron density inhibits the binding with oxygen. By regulating the coordination environment, the overpotential can be significantly reduced. This work may assist the rational design of ORR catalysts and is of great significance for the future development of oxygen reduction catalysts.
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