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Updated: May 21, 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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在异质和等离子体催化中振动激发的分子 - 金属表面反应:超越弗里德曼 - 马切雷特模型

Nick Gerrits1, Annemie Bogaerts2,3

  • 1Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University P.O. Box 9502 2300 RA Leiden The Netherlands n.gerrits@lic.leidenuniv.nl.

EES catalysis
|May 19, 2025
PubMed
概括

弗里德曼-马切雷特α方法很难预测等离子体催化中的振动效应. 为了改进微动力学建模,建议采用一种新的,更准确的模型,包括屏障高度和振动模式重叠.

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