José Luis Nuñez, Gustavo Daniel Belletti, Frederik Tielens, Paola Quaino
{"title":"Water dissociation in CNT-supported IrO<sub>2</sub>nanoparticles.","authors":"José Luis Nuñez, Gustavo Daniel Belletti, Frederik Tielens, Paola Quaino","doi":"10.1088/1361-648X/add2c0","DOIUrl":null,"url":null,"abstract":"<p><p>Quantum chemical modeling of iridium oxide nanoparticles-(IrO2)n,n=1,2,3-adsorbed on (5, 5) carbon nanotubes (CNTs) is presented. Energetic, geometric, and electronic aspects have been analyzed in depth to understand the main features of the nanoparticles in the gas phase and the adsorption process involved. Covalent Ir-C bonding resulted from the interaction of the (IrO2)1and (IrO2)3particles with the CNT. To evaluate the performance of the material, the dissociation of water into H(ads)and OH(ads)has been investigated. Our results revealed that the intrinsic charge polarization of the iridium oxide clusters favors the water dissociation process, with low activation energies. Moreover, the nanoparticles remain stable and maintain covalent interactions with the CNT surface during the water dissociation process.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":"37 22","pages":""},"PeriodicalIF":2.3000,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics: Condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1088/1361-648X/add2c0","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
Quantum chemical modeling of iridium oxide nanoparticles-(IrO2)n,n=1,2,3-adsorbed on (5, 5) carbon nanotubes (CNTs) is presented. Energetic, geometric, and electronic aspects have been analyzed in depth to understand the main features of the nanoparticles in the gas phase and the adsorption process involved. Covalent Ir-C bonding resulted from the interaction of the (IrO2)1and (IrO2)3particles with the CNT. To evaluate the performance of the material, the dissociation of water into H(ads)and OH(ads)has been investigated. Our results revealed that the intrinsic charge polarization of the iridium oxide clusters favors the water dissociation process, with low activation energies. Moreover, the nanoparticles remain stable and maintain covalent interactions with the CNT surface during the water dissociation process.
期刊介绍：
Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
