层状氧化铁氧气进化反应的理论见解

IF 4.3 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Chemical Communications Pub Date : 2024-09-23 DOI:10.1039/D4CC03458A

Xian Zhong, Xin-He Liu, Hong-Jie Peng and Xinyan Liu

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引用次数: 0

摘要

在此，我们介绍了基于密度泛函理论的层状二氧化铱多晶体在氧进化反应中的应用，以及数据驱动的催化活性几何描述符。层边缘被确定为有前途的活性位点图案，不仅理论过电势低，而且结构灵活，可通过扭转变形打破普遍的能量缩放。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical insights into layered IrO2 for the oxygen evolution reaction†

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Theoretical insights into layered IrO2 for the oxygen evolution reaction†

Here we present the density functional theory-based exploration of layered IrO₂ polymorphs for the oxygen evolution reaction, as well as a data-driven geometric descriptor for catalytic activity. The layer edges are identified as promising active site motifs with not only low theoretical overpotential but also intriguing structural flexibility and to break the universal energetic scaling through torsional distortion.

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来源期刊

Chemical Communications 化学-化学综合

CiteScore

8.60

自引率

4.10%

发文量

2705

审稿时长

1.4 months

期刊介绍： ChemComm (Chemical Communications) is renowned as the fastest publisher of articles providing information on new avenues of research, drawn from all the world''s major areas of chemical research.