Published in
Royal Society of Chemistry, Digital Discovery, 2024
DOI: 10.1039/d3dd00244f
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A multiobjective closed-loop approach towards autonomous discovery of electrocatalysts for nitrogen reduction
Journal article published in 2024 by
Lance Kavalsky 
,
Vinay I. Hegde ,
Bryce Meredig ,
Venkatasubramanian Viswanathan
,
Vinay I. Hegde ,
Bryce Meredig ,
Venkatasubramanian Viswanathan
This paper is made freely available by the publisher.
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Abstract
We propose a multiobjective scoring scheme toward closed-loop computational discovery of electrocatalysts. To demonstrate, we autonomously search over single-atom alloys for active, stable, and cost-effective systems for nitrogen reduction.