Computational modeling of a high-entropy alloy for enhanced ammonia synthesis

Julia H. Baratta; Andrew S. Rosen

doi:10.1016/j.checat.2025.101426

Computational modeling of a high-entropy alloy for enhanced ammonia synthesis

Julia H. Baratta
, Andrew S. Rosen

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

In the April 30 issue of the Journal of the American Chemical Society, Shen and co-workers report on an FeCoNiAlSi high-entropy alloy (HEA) for the Haber-Bosch process. Through density functional theory and kinetic Monte Carlo simulations, the HEA is predicted to have greater activity than iron at milder reaction conditions.

Original language	English (US)
Article number	101426
Journal	Chem Catalysis
Volume	5
Issue number	6
DOIs	https://doi.org/10.1016/j.checat.2025.101426
State	Published - Jun 19 2025
Externally published	Yes

All Science Journal Classification (ASJC) codes

Chemistry (miscellaneous)
Physical and Theoretical Chemistry
Organic Chemistry

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10.1016/j.checat.2025.101426

Cite this

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title = "Computational modeling of a high-entropy alloy for enhanced ammonia synthesis",

abstract = "In the April 30 issue of the Journal of the American Chemical Society, Shen and co-workers report on an FeCoNiAlSi high-entropy alloy (HEA) for the Haber-Bosch process. Through density functional theory and kinetic Monte Carlo simulations, the HEA is predicted to have greater activity than iron at milder reaction conditions.",

author = "Baratta, \{Julia H.\} and Rosen, \{Andrew S.\}",

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AU - Baratta, Julia H.

AU - Rosen, Andrew S.

PY - 2025/6/19

Y1 - 2025/6/19

N2 - In the April 30 issue of the Journal of the American Chemical Society, Shen and co-workers report on an FeCoNiAlSi high-entropy alloy (HEA) for the Haber-Bosch process. Through density functional theory and kinetic Monte Carlo simulations, the HEA is predicted to have greater activity than iron at milder reaction conditions.

AB - In the April 30 issue of the Journal of the American Chemical Society, Shen and co-workers report on an FeCoNiAlSi high-entropy alloy (HEA) for the Haber-Bosch process. Through density functional theory and kinetic Monte Carlo simulations, the HEA is predicted to have greater activity than iron at milder reaction conditions.

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UR - https://www.scopus.com/pages/publications/105008110727#tab=citedBy

U2 - 10.1016/j.checat.2025.101426

DO - 10.1016/j.checat.2025.101426

M3 - Comment/debate

AN - SCOPUS:105008110727

SN - 2667-1107

VL - 5

JO - Chem Catalysis

JF - Chem Catalysis

IS - 6

M1 - 101426

ER -

Computational modeling of a high-entropy alloy for enhanced ammonia synthesis

Abstract

All Science Journal Classification (ASJC) codes

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