Self-single-atomization of active sites in electrochemical ammonia synthesis unveiled by machine learning potential.

Jun Long, Chenyu Yang, Huan Li, Hao Li, Jianping Xiao

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Article in National science review, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

5 authors.

Jun LongState Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

Chenyu YangState Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

Huan LiState Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

Hao LiState Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

Jianping XiaoState Key Laboratory of Catalysis, Dalian National Laboratory for Clean Energy, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Electrochemical nitric oxide (NO) reduction reaction (eNORR) has emerged as a promising route for the synthesis of green ammonia. Fe was observed experimentally with great activity and selectivity for eNORR to ammonia. However, we found that electrochemical performance over iron is not due to its intrinsic activity, but from an adaptive capability of self-single-atomization in operando conditions. We first performed Grand Canonical Monte Carlo simulations driven by a machine learning potential, where we explored ∼2.5 million possible active structures and their evolution with increasing electrode potential. Microkinetic modeling indicates that Fe surface will be predominantly covered by adsorbed N* species in reaction, resulting in the formation of FeN

Indexed as

density functional theory calculationelectrochemical ammonia synthesisGrand Canonical Monte Carlomachine learning potentialself-single-atomization

Identifiers

PMID42769972

DOI10.1093/nsr/nwag417

PMCPMC13591637

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