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Updated: Jul 5, 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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水分子在鲁 (110) 表面极子行为上的作用:一个受约束密度函数理论研究

Yun-Bo Li1,2, Rutong Si3, Bo Wen4

  • 1School of Physics and Electronic Science, Hunan University of Science and Technology, Xiangtan 411201, China.

The journal of physical chemistry letters
|January 22, 2024
PubMed
概括

水覆盖面显著改变了在路 (110) 表面上的极子的行为. 极子从地表转移到地表,改变它们的偏好运输方向,这对于理解光催化作用至关重要.

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