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Updated: Jun 10, 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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異質の二箇所触媒における距離依存シネジスティック相互作用の可視化

Shuaiwei Jiang1, Jiawei Xue1, Tong Liu1,2

  • 1School of Nuclear Science and Technology, Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, P.R. China.

Journal of the American Chemical Society
|October 11, 2024
PubMed
まとめ

デュアルサイト触媒におけるインターフェイス・ヒドロキシル (OH) 距離の最適化は,シネジスティックな触媒を強化する. ミツバチ酸酸化で示されるように,精密な間隔は,効率的な反応物の脱プロトン化と高い触媒活性のための鍵です.

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