Hongbing Shi , Xuan Li , Junxian Chen , Shengping Yu
{"title":"DFT study of carbon monoxide adsorption on metal (Pt, Ni, Rh)-decorated single-walled carbon nanotubes","authors":"Hongbing Shi , Xuan Li , Junxian Chen , Shengping Yu","doi":"10.1016/j.cocom.2025.e01085","DOIUrl":null,"url":null,"abstract":"<div><div>The adsorption of CO on metal (Pt, Ni and Rh)-decorated armchair and zigzag single-walled carbon nanotubes (SWCNT) were investigated by using density functional theory (DFT) to assess the potential as the CO sensors. The results indicate that the geometric configurations and electronic structures of the complexes undergo significant changes upon metal and CO adsorption, with only minor deformation of the SWCNT. The calculated adsorption energies of CO on Pt-decorated SWCNT(7,0) and Pt-decorated SWCNT(4,4) are 2.36 eV and 2.20 eV, respectively, which are notably higher than those for CO on Ni- or Rh-decorated SWCNT. Pt-decorated SWCNT exhibit the strongest chemical adsorption with CO among the metal-decorated SWCNT. Natural bond orbital (NBO) analysis reveals that CO acts as an electron donor while the metal-decorated SWCNT function as the electron acceptor. Additionally, the HOMO-LUMO gap (Δε) of metal-decorated SWCNT decreases after CO adsorption, with a minimum value of 0.378 eV observed for SWCNT(7,0)-Pt-CO. The conductivity of Pt-decorated SWCNT is altered upon CO adsorption, indicating that Pt-decorated SWCNT could serve as the effective CO gas sensor at room temperature. The study also suggests that the maximum CO to Pt ratio in SWCNT-Pt-(CO)<sub>n</sub> is 3:1, which would be helpful for the CO sensors design.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01085"},"PeriodicalIF":3.9000,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Condensed Matter","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S235221432500084X","RegionNum":0,"RegionCategory":null,"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
The adsorption of CO on metal (Pt, Ni and Rh)-decorated armchair and zigzag single-walled carbon nanotubes (SWCNT) were investigated by using density functional theory (DFT) to assess the potential as the CO sensors. The results indicate that the geometric configurations and electronic structures of the complexes undergo significant changes upon metal and CO adsorption, with only minor deformation of the SWCNT. The calculated adsorption energies of CO on Pt-decorated SWCNT(7,0) and Pt-decorated SWCNT(4,4) are 2.36 eV and 2.20 eV, respectively, which are notably higher than those for CO on Ni- or Rh-decorated SWCNT. Pt-decorated SWCNT exhibit the strongest chemical adsorption with CO among the metal-decorated SWCNT. Natural bond orbital (NBO) analysis reveals that CO acts as an electron donor while the metal-decorated SWCNT function as the electron acceptor. Additionally, the HOMO-LUMO gap (Δε) of metal-decorated SWCNT decreases after CO adsorption, with a minimum value of 0.378 eV observed for SWCNT(7,0)-Pt-CO. The conductivity of Pt-decorated SWCNT is altered upon CO adsorption, indicating that Pt-decorated SWCNT could serve as the effective CO gas sensor at room temperature. The study also suggests that the maximum CO to Pt ratio in SWCNT-Pt-(CO)n is 3:1, which would be helpful for the CO sensors design.