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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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在TiO2表面上的湿电子的初始非adiabatic分子动力学

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
概括

在TiO(2) 表面的电子转移 (ET) 发生在10 femtosecond以下,由强的水-TiO(2) 合驱动. 附加性和非附加性机制都有所贡献,分子水运动显著影响ET动态.

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