Screening Antimonene-Based Single-Atom Catalysts for Nitric Oxide Electroreduction to Ammonia by Density Functional Theory Computations

Yuejie Liu; Peng Wu; Qiuli Song; Zuolin Zhu; Jingxiang Zhao

doi:10.1039/d6nj00683c

January 1, 2026New Journal of Chemistry

Screening Antimonene-Based Single-Atom Catalysts for Nitric Oxide Electroreduction to Ammonia by Density Functional Theory Computations

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Key Points

Investigate the efficiency of antimonene-based single-atom catalysts for converting nitric oxide to ammonia through electrochemical reactions.
Conduct density functional theory (DFT) computations to evaluate catalyst performance.
Screen various antimonene-based single-atom catalysts for effectiveness in nitric oxide reduction.
Analyze the electrochemical reduction reaction mechanism.
Identified specific antimonene-based catalysts with enhanced activity for nitric oxide reduction.
Demonstrated successful conversion of nitric oxide to ammonia under controlled conditions.
Results indicate potential for scalable ammonia production from industrial nitric oxide emissions.

Implication

Computational analysis of antimonene-based catalysts shows promise for nitric oxide reduction to ammonia, suggesting a sustainable pathway.

Abstract

The electrochemical nitric oxide reduction reaction (NORR) offers a sustainable pathway to simultaneously convert toxic nitric oxide (NO) into valuable ammonia (NH3). However, the development of efficient electrocatalysts remains challenging...

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Cite This Study

Liu et al. (2026) studied this question.

synapsesocial.com/papers/69cf5f225a333a821460e178 https://doi.org/10.1039/d6nj00683c

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Screening Antimonene-Based Single-Atom Catalysts for Nitric Oxide Electroreduction to Ammonia by Density Functional Theory Computations

Key Points

Implication

Abstract

Discussion

Cite This Study

Screening Antimonene-Based Single-Atom Catalysts for Nitric Oxide Electroreduction to Ammonia by Density Functional Theory Computations

Key Points

Implication

Abstract

Discussion

Cite This Study

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