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Updated: Jun 25, 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Al111上O2的离散化学吸收:在潜在能量表面上的动态,用非自相一致的选混合密度函数方法计算

Robert A B van Bree1, Nick Gerrits1, Geert-Jan Kroes1

  • 1Leiden Institute of Chemisty, Leiden University, Gorlaeus Labaratories, P.O. Box 9502 2300 RA, Leiden, The Netherlands. g.j.kroes@chem.leidenuniv.nl.

Faraday discussions
|May 24, 2024
PubMed
概括

一般化梯度近似密度函数理论 (GGA-DFT) 与涉及显著电荷转移的分子-金属反应作斗争. 一个非自相一致的场 (NSCF) 选混合 DFT 方法准确地重现了结果,为探索性研究提供了一个计算高效的替代方案.

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