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Updated: Jan 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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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氧气2p孔和氧气空隙之间的平衡,以实现最佳的水氧化

Gao Chen1, Yiran Ying2, Sixuan She2

  • 1Jiangsu Key Laboratory of New Energy Devices and Interface Science, School of Chemistry and Materials Science, Nanjing University of Information Science and Technology, Nanjing, 210044, China.

Small (Weinheim an der Bergstrasse, Germany)
|November 20, 2025
PubMed
概括

在氧演化反应 (OER) 中的晶格氧介导机制 (LOM) 通过平衡金属-氧共价和氧空缺来更好地理解. 这种双参数方法有助于设计优质的OER电催化剂.

关键词:
网格中的氧气.氧气 2p 孔.氧气的进化 氧气的进化氧气的空缺,矿石的空缺.

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