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Updated: Mar 3, 2026
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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
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Designing Nonheme Single Atom Catalysts for Oxygen Reduction Reaction by High-Throughput Screening
Y Kalyanamurthy Sahana1, Naiwrit Karmodak1
1Department of Chemistry, Shiv Nadar Institution of Eminence, Greater Noida, Delhi-NCR, Uttar Pradesh 201314, India.
ACS Applied Materials & Interfaces
|March 2, 2026
Summary
This study screened 112 heme and nonheme single-atom catalysts (SACs) for oxygen reduction reactions (ORR). It identified 14 stable SACs with high activity, comparable to platinum, under alkaline conditions.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- Single-atom catalysts (SACs) are promising for the oxygen reduction reaction (ORR), but their poor stability is a limitation.
- Heme-based SACs show interest, yet nonheme frameworks offer potential improvements.
Purpose of the Study:
- To computationally screen a large number of heme and nonheme single-atom catalysts (SACs) for oxygen reduction reactions (ORR).
- To identify SACs with high activity and electrochemical stability under alkaline conditions.
Main Methods:
- Density functional theory (DFT) calculations were used to study 112 SACs based on corrole, confused porphyrin, and salen frameworks with various transition metals on graphene.
- A five-step high-throughput screening framework, including thermodynamic stability, intermediate binding energies, microkinetic modeling, Pourbaix stability analysis, and electric-field effects, was employed.
Main Results:
- 19 SACs showed ORR activity comparable to Pt(111) after microkinetic modeling.
- Pourbaix analysis identified 18 stable combinations, with Fe, Rh, and Ir in corrole, salen, and confused porphyrin frameworks being particularly stable.
- Incorporating electric-field effects yielded 14 SACs with Pt(111)-like ORR activity under alkaline conditions.
Conclusions:
- Fe, Rh, and Ir embedded in corrole, salen, and confused porphyrin frameworks are promising candidates for stable and active ORR electrocatalysts.
- The study identified 14 SACs with significant potential for ORR applications under alkaline conditions, surpassing current limitations of heme-based catalysts.
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