普利斯特里 150 年后的氧气计算电化学。

IF 12 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS Nature computational science Pub Date : 2024-07-30 DOI:10.1038/s43588-024-00664-x
De-en Jiang
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引用次数: 0

摘要

自从首次分离出氧气以来,化学家们一直在探索氧气的还原和进化反应。现在,计算化学家正试图了解和预测这些反应的最佳催化剂。在此,我们将讨论此类计算中各种考虑因素的重要性,以及它们所面临的挑战和机遇。
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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Computational electrochemistry of oxygen 250 years after Priestley
Since the first isolation of oxygen, chemists have explored oxygen reduction and evolution reactions. Now, computational chemists are trying to understand and predict the best catalysts for them. Here, the importance of various considerations for such calculations, as well as their challenges and opportunities, are discussed.
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