混合量子力学,分子力学和机器学习潜力用于计算金属表面的水相吸附自由能量

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Updated: Jun 13, 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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Mehdi Zare1, Dia Sahsah1, Mohammad Saleheen1

  • 1Department of Chemical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States.

Journal of chemical theory and computation
|September 10, 2024
PubMed
概括

金属-水接口的计算机模拟是催化剂设计的关键. 这项研究表明,液态水对 (Ru) 的吸附物不稳定,但不如 (Pt) 等其他金属那么稳定.

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