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Updated: May 16, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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効率的なCO2電子還元のための原子構成のダイナミック半占有状態を調整する

Jiali Wang1, Hui Ying Tan1, Chia-Shuo Hsu2

  • 1Department of Chemistry, National Taiwan University, Taipei 106, Taiwan.

Journal of the American Chemical Society
|April 1, 2025
PubMed
まとめ

研究者はCO2の電気還元で 触媒がどのように作用するかを理解する新しい方法を発見しました 原子的に分散した移行金属-窒素-炭素触媒の特定のダイナミックな軸性d電子状態は,CO生成を大幅に増加させる.

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