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Updated: Jun 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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

Published on: April 12, 2019

選択的酸化触媒の過程における金/水界面の反応性

Bhushan N Zope1, David D Hibbitts, Matthew Neurock

  • 1Department of Chemical Engineering, University of Virginia, 102 Engineers' Way, Post Office Box 400741, Charlottesville, VA 22904-4741, USA.

Science (New York, N.Y.)
|October 9, 2010
PubMed
まとめ

高pH条件は,サポートされた金やプラチナの触媒よりもアルコールの酸化を促進します. この選択的酸化過程で,分子酸素ではなく,水酸化イオンが酸素原子をアルコールに組み込みます.

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