{"title":"Mitigating oxygen reduction reaction barriers: An in-depth first-principles exploration of high-entropy alloy as catalysts","authors":"","doi":"10.1016/j.elecom.2024.107782","DOIUrl":null,"url":null,"abstract":"<div><p>This study investigates the effectiveness of high-entropy alloys (HEAs) as catalysts for reducing the energy barrier of the oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). Four HEAs—IrPdPtRh, CoCrFeNi, NbMoTaW, and TiZrNbTa—are analyzed as potential catalysts. This superiority arises from the shift in the overall d-band center position towards negative energy in HEAs. The study suggests that an increased standard deviation of atomic valences within HEAs correlates positively with improved ORR efficiency, indicating it as a potential design indicator for cost-effective catalysts. Moreover, predictions of valence variations based on differences in electronegativity between individual elements are proposed. Additionally, the research highlights that additional surface adsorption of Pt on HEAs would further enhance ORR activity.</p></div>","PeriodicalId":304,"journal":{"name":"Electrochemistry Communications","volume":null,"pages":null},"PeriodicalIF":4.7000,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1388248124001255/pdfft?md5=248509447dc76ae79b535d41868a354a&pid=1-s2.0-S1388248124001255-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Electrochemistry Communications","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1388248124001255","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ELECTROCHEMISTRY","Score":null,"Total":0}
引用次数: 0
Abstract
This study investigates the effectiveness of high-entropy alloys (HEAs) as catalysts for reducing the energy barrier of the oxygen reduction reaction (ORR) in proton exchange membrane fuel cells (PEMFCs). Four HEAs—IrPdPtRh, CoCrFeNi, NbMoTaW, and TiZrNbTa—are analyzed as potential catalysts. This superiority arises from the shift in the overall d-band center position towards negative energy in HEAs. The study suggests that an increased standard deviation of atomic valences within HEAs correlates positively with improved ORR efficiency, indicating it as a potential design indicator for cost-effective catalysts. Moreover, predictions of valence variations based on differences in electronegativity between individual elements are proposed. Additionally, the research highlights that additional surface adsorption of Pt on HEAs would further enhance ORR activity.
期刊介绍：
Electrochemistry Communications is an open access journal providing fast dissemination of short communications, full communications and mini reviews covering the whole field of electrochemistry which merit urgent publication. Short communications are limited to a maximum of 20,000 characters (including spaces) while full communications and mini reviews are limited to 25,000 characters (including spaces). Supplementary information is permitted for full communications and mini reviews but not for short communications. We aim to be the fastest journal in electrochemistry for these types of papers.
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