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Updated: Jun 18, 2026

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选基于银的单原子合金催化剂的NO电还原到NH3通过DFT计算和机器学习

Jieyu Liu1, Shuoao Wang1, Yunyan Tian1

  • 1College of Engineering, Hebei Provincial Key Laboratory of Information Fusion and Intelligent Control, Hebei Normal University, Shijiazhuang, 050024, China.

Angewandte Chemie (International ed. in English)
|September 12, 2024
PubMed
概括

我们开发了机器学习模型来预测氧化物减少反应 (NORR) 到氨 (NH3) 的电催化剂. /和/催化剂显示出高活性和选择性,为高效的催化剂提供了一个新的设计原则.

关键词:
氨的合成氨的合成密度函数理论密度函数理论机器学习 机器学习没有NO的还原反应.一个原子合金催化剂的催化剂.

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