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Updated: Mar 3, 2026

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

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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.

Keywords:

DFT screening microkinetic modeling oxygen reduction reaction pourbaix stability single-atom catalysts

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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.