{"title":"Theoretical insights into layered IrO2 for the oxygen evolution reaction","authors":"Xian Zhong, Xin-He Liu, Hong-Jie Peng, Xinyan Liu","doi":"10.1039/d4cc03458a","DOIUrl":null,"url":null,"abstract":"Here we present the density functional theory-based exploration of layered IrO2 polymorphs for 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.","PeriodicalId":67,"journal":{"name":"Chemical Communications","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Communications","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cc03458a","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Here we present the density functional theory-based exploration of layered IrO2 polymorphs for 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.
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.