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DOE OSTI · 2587175

High entropy alloys as catalysts: A focused review

Mueller, Mark [Clemson University, SC (United States)]·Chau, Han K. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000331720257)·Stofik, Sarah [University of South Carolina, Columbia, SC (United States)]·Gordon, Matthew N. [Savannah River National Laboratory (SRNL), Aiken, SC (United States)] (ORCID:0000000172129047)·Fushimi, Rebecca R. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234)·Lauterbach, Jochen [University of South Carolina, Columbia, SC (United States)]·Craps, Matthew [Savannah River National Laboratory (SRNL), Aiken, SC (United States)] (ORCID:0000000154698262)·Rodene, Dylan D. [Savannah River National Laboratory (SRNL), Aiken, SC (United States)]·Aidhy, Dilpuneet [Clemson University, SC (United States)]
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Abstract

A brief literature review of recent experimental and computational efforts on the use of high entropy alloys (HEAs) as catalysts is presented, while also sharing some perspectives and future insights. To fully broach the vast compositional possibilities of HEA materials, integrating computational modeling with high-throughput experimental synthesis and validation is necessary to accelerate their design and development. Once identified, specific HEAs can be a class of materials for the next generation of catalysts when addressing global challenges related to energy independence, commodity chemical production, environmental remediation, abating emissions, and modernized domestic supply chain resilience.

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42 - ENGINEERINGCatalystDensity Functional Theory (DFT)High entropy alloys (HEAs)Materials discoverySynthesisTemporal Analysis of Products (TAP)

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Mueller, Mark [Clemson University, SC (United States)], Chau, Han K. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000331720257), Stofik, Sarah [University of South Carolina, Columbia, SC (United States)], Gordon, Matthew N. [Savannah River National Laboratory (SRNL), Aiken, SC (United States)] (ORCID:0000000172129047), Fushimi, Rebecca R. [Idaho National Laboratory (INL), Idaho Falls, ID (United States)] (ORCID:0000000275700234), Lauterbach, Jochen [University of South Carolina, Columbia, SC (United States)], Craps, Matthew [Savannah River National Laboratory (SRNL), Aiken, SC (United States)] (ORCID:0000000154698262), Rodene, Dylan D. [Savannah River National Laboratory (SRNL), Aiken, SC (United States)], Aidhy, Dilpuneet [Clemson University, SC (United States)]. 2025-07-17. High entropy alloys as catalysts: A focused review. https://doi.org/10.1016/j.matlet.2025.139114

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