Activating the Pt triangular chain of Janus Pt2C monolayer forms multiple active sites for hydrogen and oxygen evolution reactions

IF 6.9 2区 材料科学 Q2 CHEMISTRY, PHYSICAL
Huan Lou , Chi Ma
{"title":"Activating the Pt triangular chain of Janus Pt2C monolayer forms multiple active sites for hydrogen and oxygen evolution reactions","authors":"Huan Lou ,&nbsp;Chi Ma","doi":"10.1016/j.apsusc.2025.164148","DOIUrl":null,"url":null,"abstract":"<div><div>Development catalysts with remarkable hydrogen and oxygen evolution reactions (HER, OER) catalytic activity remains a critical challenge for achieving large-scale hydrogen production. As one of the most efficient HER catalysts, noble metal platinum (Pt), with its unique d-orbital electron configuration, plays a crucial role in various catalytic reactions, and its compounds are also widely utilized. Here, we investigate high activity catalysts composed of different ratio Pt and C elements by composition-adjustment strategy. Among the predicted four stable and metallic structures, the Pt<sub>2</sub>C monolayer with low Pt loading exhibits the highest electron occupation at the Fermi level, and owns lower adsorption energy and dissociation energy for water molecule, thereby providing a platform for investigating catalytic performance. Its HER activity is predicted to be superior to that of commercial Pt due to several key factors, <em>i.e.</em> Gibbs free energy, active site density, and exchange current density, which can primarily be attributed to its Janus steric configuration and excellent conductivity. Moreover, the OER overpotential is low to 0.58 V, which of the value is lower than that of Pt (111) surface and Pt monolayer. All of the intriguing properties make the Pt<sub>2</sub>C monolayer a promising bifunctional catalyst toward HER and OER.</div></div>","PeriodicalId":247,"journal":{"name":"Applied Surface Science","volume":"712 ","pages":"Article 164148"},"PeriodicalIF":6.9000,"publicationDate":"2025-07-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Surface Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S016943322501863X","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0

Abstract

Development catalysts with remarkable hydrogen and oxygen evolution reactions (HER, OER) catalytic activity remains a critical challenge for achieving large-scale hydrogen production. As one of the most efficient HER catalysts, noble metal platinum (Pt), with its unique d-orbital electron configuration, plays a crucial role in various catalytic reactions, and its compounds are also widely utilized. Here, we investigate high activity catalysts composed of different ratio Pt and C elements by composition-adjustment strategy. Among the predicted four stable and metallic structures, the Pt2C monolayer with low Pt loading exhibits the highest electron occupation at the Fermi level, and owns lower adsorption energy and dissociation energy for water molecule, thereby providing a platform for investigating catalytic performance. Its HER activity is predicted to be superior to that of commercial Pt due to several key factors, i.e. Gibbs free energy, active site density, and exchange current density, which can primarily be attributed to its Janus steric configuration and excellent conductivity. Moreover, the OER overpotential is low to 0.58 V, which of the value is lower than that of Pt (111) surface and Pt monolayer. All of the intriguing properties make the Pt2C monolayer a promising bifunctional catalyst toward HER and OER.

Abstract Image

Abstract Image

激活Janus Pt2C单层的Pt三角链,形成多个析氢、析氧反应的活性位点
开发具有显著的析氢和析氧反应(HER, OER)催化活性的催化剂仍然是实现大规模制氢的关键挑战。贵金属铂(Pt)作为最高效的HER催化剂之一,以其独特的d轨道电子构型在各种催化反应中起着至关重要的作用,其化合物也得到了广泛的应用。本文采用组分调整策略研究了不同比例Pt和C元素组成的高活性催化剂。在预测的四种稳定金属结构中,低Pt负载的Pt2C单层在费米能级上的电子占据率最高,对水分子具有较低的吸附能和解离能,从而为研究催化性能提供了平台。由于吉布斯自由能、活性位密度和交换电流密度等几个关键因素,预测其HER活性优于商品Pt,这主要归因于其Janus位构型和优异的导电性。OER过电位低至0.58 V,低于Pt(111)表面和Pt单层的过电位。所有这些有趣的性质使Pt2C单层成为一种有前途的双功能HER和OER催化剂。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Applied Surface Science
Applied Surface Science 工程技术-材料科学:膜
CiteScore
12.50
自引率
7.50%
发文量
3393
审稿时长
67 days
期刊介绍: Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信