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Updated: May 30, 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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原子吸附能量的预测对双金属过渡金属表面使用可解释的机器学习加速密度函数理论方法.

Jan Goran T Tomacruz1, Michael T Castro1, Miguel Francisco M Remolona2

  • 1Laboratory of Electrochemical Engineering, Department of Chemical Engineering, University of the Philippines Diliman, Quezon City, Metro Manila, 1101, Philippines.

ChemistryOpen
|January 31, 2025
PubMed
概括

机器学习模型准确地预测了过渡金属的吸附物结合能. 确定了影响吸附的关键特征,与已建立的催化应用的表面科学模型保持一致.

关键词:
化学信息学 化学信息学密度函数计算的密度函数计算高通量选的高通量选可以解释的机器学习过渡金属合金中的合金.

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