{"title":"Activating the Pt triangular chain of Janus Pt2C monolayer forms multiple active sites for hydrogen and oxygen evolution reactions","authors":"Huan Lou , 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.
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.