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research article

Configuring a Liquid State High-entropy Metal Alloy Electrocatalyst

Nazari, Sahar
•
Najmi, Ali
•
Kumar, Priyank
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June 17, 2025
Small

A high-entropy liquid metal alloy (Ga-Fe-Zn-Sn-Bi-Ni) is developed to address the multi-step complexity of green ammonia electrosynthesis from nitrate. Guided by molecular dynamics, design of experiments, and density functional theory, this alloy exploits high configurational entropy to form diverse, atomically dispersed active sites. The liquid state eliminates endothermic barriers by enabling nitrogen intermediates to move freely to the most energetically favorable sites. Crucially, a hydrogen shuttling mechanism is uncovered where Fe acts as a proton hub while Sn, Ni, and Zn store and transfer hydrogen to Fe, enhancing reaction kinetics and preventing catalyst saturation. This synergy boosts ammonia production rates up to sevenfold while maintaining high Faradaic efficiency (FE). By integrating entropy-driven design, dynamic site reconfiguration, and hydrogen management, this work establishes a robust foundation for efficient, scalable ammonia electrosynthesis in pursuit of NetZero targets.

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Type
research article
DOI
10.1002/smll.202504087
Web of Science ID

WOS:001510393000001

PubMed ID

40530548

Author(s)
Nazari, Sahar

University of New South Wales Sydney

Najmi, Ali

University of New South Wales Sydney

Kumar, Priyank

University of New South Wales Sydney

Zavabeti, Ali

Royal Melbourne Institute of Technology (RMIT)

Allioux, Francois-Marie

University of Sydney

Natarajan, Anirudh Raju  

École Polytechnique Fédérale de Lausanne

Esrafilzadeh, Dorna

University of New South Wales Sydney

Jalili, Ali R.

University of New South Wales Sydney

Date Issued

2025-06-17

Publisher

WILEY-V C H VERLAG GMBH

Published in
Small
Subjects

design of experiment

•

DFT

•

electrocatalysis

•

green ammonia

•

high-entropy liquid metal alloy

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
MADES  
FunderFunding(s)Grant NumberGrant URL

Australian Research Council

FT230100396

Australian Research Council

DE210101259

Australian Research Council

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Available on Infoscience
June 25, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/251505
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