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Updated: Jul 16, 2025

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使用第一原则方法对电催化反应进行热力学和动力学建模

Vasanthapandiyan M1, Shagun Singh1, Fernanda Bononi2

  • 1Department of Chemistry, Shiv Nadar Institution of Eminence, Dadri, Gautam Buddha Nagar, Uttar Pradesh 201314, India.

The Journal of chemical physics
|September 20, 2023
PubMed
概括

精确的电极/电解质接口的计算建模对于电催化非常重要. 最近的进展,包括大正潜力和嵌入式扩散层模型,显著改善了用于预测电催化剂性能的原子描述.

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