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Updated: Jan 13, 2026

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边界d轨道中心理论:单原子催化剂中轨道合和反应性的机制

Chun Wu1, Yanqing Shen2, Xianghui Meng1

  • 1organization=School of Physics, Harbin Institute of Technology, city=Harbin, postcode=150001, country=China.

Journal of colloid and interface science
|January 8, 2026
PubMed
概括

一个新的Frontier d-Orbital Center (FDC) 理论分析了金属支上的复杂的单原子催化剂 (SAC). 对于先进的催化应用,FDC理论克服了传统的边界轨道理论的局限性.

关键词:
DFT计算的计算方法双原子协调 双原子协调电催化酸盐还原反应的电催化反应.电子结构调制,电子结构调制.边界d轨道中心一个原子的催化剂.

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