{"title":"用氧化锡小簇装饰的 (8,0) 单壁碳纳米管检测 CH4 的 DFT 筛选","authors":"","doi":"10.1016/j.surfin.2024.105123","DOIUrl":null,"url":null,"abstract":"<div><p>In this work, the structural, electronic and methane (CH<sub>4</sub>) adsorption properties of (8,0)single-walled carbon nanotubes(SWCNTs) decorated with small tin oxide clusters were theoretically studied. The optimal adsorption orientations of adsorbates on (8,0)SWCNT and the adsorption energies were obtained. Our results show that tin oxide clusters were adsorbed on (8,0)SWCNT through an exothermic reaction with adsorption energies ranging from -491.937 to -739 meV. Moreover, the electronic properties of (8,0)SWCNT were modulated by the addition of tin oxide clusters to the host material. In particular, the energy band gap of SWCNT decreased when tin oxide clusters were included, presumably due to the nanotube bulging and charge migration from the former to the latter. The CH<sub>4</sub> adsorption process on decorated (8,0)SWCNT is exothermic and physical. Compared to its competitors, the Sn<sub>4</sub>O<sub>4</sub>-decorated (8,0)SWCNT releases the greatest energy when the CH<sub>4</sub> molecule is adsorbed, accompanied by a higher charge transfer from the latter to the former. We attribute the amelioration of the CH<sub>4</sub> adsorption property to the electrostatic dipole-dipole interaction induced by charge-density redistribution. Owing to the change in the electronic effective mass, the conductivity of all materials changes in the presence of the CH<sub>4</sub> molecule. Therefore, the decorated (8,0)SWCNTs can be used as a thermopower-based or resistance-based CH<sub>4</sub> sensor.</p></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A DFT screening of CH4 detection by (8,0) single-walled carbon nanotubes decorated with small tin oxide clusters\",\"authors\":\"\",\"doi\":\"10.1016/j.surfin.2024.105123\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this work, the structural, electronic and methane (CH<sub>4</sub>) adsorption properties of (8,0)single-walled carbon nanotubes(SWCNTs) decorated with small tin oxide clusters were theoretically studied. The optimal adsorption orientations of adsorbates on (8,0)SWCNT and the adsorption energies were obtained. Our results show that tin oxide clusters were adsorbed on (8,0)SWCNT through an exothermic reaction with adsorption energies ranging from -491.937 to -739 meV. Moreover, the electronic properties of (8,0)SWCNT were modulated by the addition of tin oxide clusters to the host material. In particular, the energy band gap of SWCNT decreased when tin oxide clusters were included, presumably due to the nanotube bulging and charge migration from the former to the latter. The CH<sub>4</sub> adsorption process on decorated (8,0)SWCNT is exothermic and physical. Compared to its competitors, the Sn<sub>4</sub>O<sub>4</sub>-decorated (8,0)SWCNT releases the greatest energy when the CH<sub>4</sub> molecule is adsorbed, accompanied by a higher charge transfer from the latter to the former. We attribute the amelioration of the CH<sub>4</sub> adsorption property to the electrostatic dipole-dipole interaction induced by charge-density redistribution. Owing to the change in the electronic effective mass, the conductivity of all materials changes in the presence of the CH<sub>4</sub> molecule. Therefore, the decorated (8,0)SWCNTs can be used as a thermopower-based or resistance-based CH<sub>4</sub> sensor.</p></div>\",\"PeriodicalId\":22081,\"journal\":{\"name\":\"Surfaces and Interfaces\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2024-09-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surfaces and Interfaces\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2468023024012793\",\"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}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024012793","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}
A DFT screening of CH4 detection by (8,0) single-walled carbon nanotubes decorated with small tin oxide clusters
In this work, the structural, electronic and methane (CH4) adsorption properties of (8,0)single-walled carbon nanotubes(SWCNTs) decorated with small tin oxide clusters were theoretically studied. The optimal adsorption orientations of adsorbates on (8,0)SWCNT and the adsorption energies were obtained. Our results show that tin oxide clusters were adsorbed on (8,0)SWCNT through an exothermic reaction with adsorption energies ranging from -491.937 to -739 meV. Moreover, the electronic properties of (8,0)SWCNT were modulated by the addition of tin oxide clusters to the host material. In particular, the energy band gap of SWCNT decreased when tin oxide clusters were included, presumably due to the nanotube bulging and charge migration from the former to the latter. The CH4 adsorption process on decorated (8,0)SWCNT is exothermic and physical. Compared to its competitors, the Sn4O4-decorated (8,0)SWCNT releases the greatest energy when the CH4 molecule is adsorbed, accompanied by a higher charge transfer from the latter to the former. We attribute the amelioration of the CH4 adsorption property to the electrostatic dipole-dipole interaction induced by charge-density redistribution. Owing to the change in the electronic effective mass, the conductivity of all materials changes in the presence of the CH4 molecule. Therefore, the decorated (8,0)SWCNTs can be used as a thermopower-based or resistance-based CH4 sensor.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)