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Updated: Aug 23, 2025

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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水酸化触媒へのインターフェイス・プロトン・カップリング・電子移転の再構成エネルギー

Matthew Kessinger1, Alexander V Soudackov2, Jenny Schneider1

  • 1Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina27599, United States.

Journal of the American Chemical Society
|October 31, 2022
PubMed
まとめ

この研究は,水酸化触媒におけるインターフェイス電子移転 (ET) とプロトン結合ET (PCET) の再構成エネルギーを定量化している. 発見は,Marcus-Gerischer理論を証明する,高いpHで太陽の水酸化の運動的優位性を明らかにする

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