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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
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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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Name

10.1002_smll.202504087.pdf

Type

Main Document

Version

http://purl.org/coar/version/c_970fb48d4fbd8a85

Access type

openaccess

License Condition

CC BY

Size

6.77 MB

Format

Adobe PDF

Checksum (MD5)

f6f055eb8d9284c1caa7a9fee7b4ff7b

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