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

IF 11.5 Q1 CHEMISTRY, PHYSICAL

Chem Catalysis Pub Date : 2025-06-19 DOI:10.1016/j.checat.2025.101426

Julia H. Baratta, Andrew S. Rosen

引用次数: 0

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.

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一种用于强化氨合成的高熵合金的计算模型

在4月30日出版的《美国化学会杂志》上，沈和他的同事们报道了一种用于Haber-Bosch工艺的FeCoNiAlSi高熵合金（HEA）。通过密度泛函理论和动力学蒙特卡罗模拟，预测HEA在较温和的反应条件下比铁具有更高的活性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chem Catalysis

CiteScore

10.50

自引率

6.40%

发文量

期刊介绍： Chem Catalysis is a monthly journal that publishes innovative research on fundamental and applied catalysis, providing a platform for researchers across chemistry, chemical engineering, and related fields. It serves as a premier resource for scientists and engineers in academia and industry, covering heterogeneous, homogeneous, and biocatalysis. Emphasizing transformative methods and technologies, the journal aims to advance understanding, introduce novel catalysts, and connect fundamental insights to real-world applications for societal benefit.