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Updated: Feb 26, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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電気化学反応の分子触媒におけるスケーリング関係の識別と解消

Michael L Pegis1, Catherine F Wise1, Brian Koronkiewicz1

  • 1Department of Chemistry, Yale University , New Haven, Connecticut 06520, United States.

Journal of the American Chemical Society
|July 21, 2017
PubMed
まとめ

陽子結合電子移転 (PCET) 反応のための分子触媒の最適化は,触媒の構造だけでなく,反応物質/産物特性を調整することによって達成できる. この方法により,回転頻度 (TOF) が向上し,過剰電位 (ηeff) が低下し,触媒効率が向上する.

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