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Updated: Jun 23, 2025

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火山中的错误意识 氧气电还原到过氧化的火山图片

Ricardo Urrego-Ortiz1,2, Michell O Almeida3, Federico Calle-Vallejo2,4

  • 1Department of Materials Science and Chemical Physics & Institute of Theoretical and Computational Chemistry (IQTCUB), University of Barcelona, C/Martí i Franquès 1, 08028, Barcelona, Spain.

ChemSusChem
|June 18, 2024
PubMed
概括

准确的计算建模对于发现用于过氧化生产的新电催化剂至关重要. 这项研究揭示了氧和过氧化描述错误如何影响催化剂预测,为可靠的DFT计算提供了准则.

关键词:
计算化学是一种计算化学.密度函数计算 密度函数计算气相误差是指气相的误差.过氧化生产生产氧降解反应是氧降解反应.

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