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Updated: Jun 11, 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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在硬币金属表面上脱和脱反应的密度功能基准

Lin Chen1, Johanna Rosen1, Jonas Björk1

  • 1Materials Design Division, Department of Physics, Chemistry and Biology, IFM, Linköping University, 58183, Linköping, Sweden.

Chemphyschem : a European journal of chemical physics and physical chemistry
|October 1, 2024
PubMed
概括

本研究评估了五种密度函数理论 (DFT) 方法,用于模拟表面反应. rev-vdW-DF2和BEEF-vdW表现出不同的性能,影响有机纳米结构合成计算激活能量的准确性.

关键词:
在 DFT 方面,它是最重要的.脱化是指脱化.脱水化的过程在表面合成合成.vdWs的相互作用

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