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Updated: Jun 20, 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

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アビニシオ・ノンアディアバティック分子ダイナミクスは,TiO2の表面上の濡れた電子によるものです

Sean A Fischer1, Walter R Duncan, Oleg V Prezhdo

  • 1Department of Chemistry, University of Washington, Seattle, Washington 98195, USA.

Journal of the American Chemical Society
|September 29, 2009
PubMed
まとめ

TiO(2) 表面上の電子伝送 (ET) は,強い水-TiO(2) カップリングによって誘発され,10 フェムト秒未満で発生します. アディアバティックとノンアディアバティックの両方のメカニズムが貢献し,分子水の動きがETダイナミクスに大きく影響する.

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