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Updated: Mar 3, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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電気化学反応の均質分子触媒:触媒ベンチマークと最適化戦略

Cyrille Costentin1, Jean-Michel Savéant1

  • 1Université Paris Diderot , Sorbonne Paris Cité, Laboratoire d'Electrochimie Moléculaire, Unité Mixte de Recherche Université-CNRS No. 7591, Bâtiment Lavoisier, 15 rue Jean de Baïf, 75205 Paris Cedex 13, France.

Journal of the American Chemical Society
|May 3, 2017
PubMed
まとめ

この研究は,以前は表面触媒に限定されていた方法である分子触媒のための火山のプロットを使用しています. 小分子を含む酸化還元反応における触媒性能を評価するための触媒タフェルプロットを強調している.

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