{"title":"过渡金属掺杂碳化硅纳米管对二苯并氧氮杂卓气体的吸附:理论研究","authors":"Chanukorn Tabtimsai, Chonpakorn Bootwong, Thanakrit Saramakhom, Banchob Wanno","doi":"10.55766/sujst-2023-03-e0176","DOIUrl":null,"url":null,"abstract":"Dibenzoxazepine (CR) molecule is highly toxic gas, therefore, the development of highly sensitive materials for their adsorption and detection is desirable. Density functional theory (DFT) calculation was performed to study the adsorption behavior of CR gas on the pristine and transition metal (TM=Sc, Ti, Y, Zr, La, and Hf) –doped silicon carbide nanotubes (SiCNT) at both Si and C sites. The most stable adsorption configurations, adsorption distances, adsorption energies, charge transfers, energy gaps, orbital distributions, and density of states are obtained to understand the impacts of CR gas on the adsorption abilities and electronic properties of the pristine and TM–doped SiCNT surfaces. The results show that the pristine SiCNT exhibits low adsorption ability to CR gas. Conversely, the SiCNT doping with TM atom at Si and C sites enhances adsorption ability to CR gas. The strong adsorption of CR gas on TM–doped SiCNT surface is due to more favorable orbital interaction as well as shorter adsorption distance and larger charge transfer than pristine SiCNT. Moreover, the results reveal that the adsorption of CR gas significant changes in the electronic properties of TM–doped SiCNT. Therefore, the doping of TM atoms on SiCNT at both Si and C sites could enhance the adsorption ability and suitable for use as sensors for detecting CR gas.","PeriodicalId":43478,"journal":{"name":"Suranaree Journal of Science and Technology","volume":null,"pages":null},"PeriodicalIF":0.2000,"publicationDate":"2023-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"ADSORPTION OF DIBENZOXAZEPINE GAS ON TRANSITION METAL-DOPED SILICON CARBIDE NANOTUBES: A THEORETICAL INVESTIGATION\",\"authors\":\"Chanukorn Tabtimsai, Chonpakorn Bootwong, Thanakrit Saramakhom, Banchob Wanno\",\"doi\":\"10.55766/sujst-2023-03-e0176\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Dibenzoxazepine (CR) molecule is highly toxic gas, therefore, the development of highly sensitive materials for their adsorption and detection is desirable. Density functional theory (DFT) calculation was performed to study the adsorption behavior of CR gas on the pristine and transition metal (TM=Sc, Ti, Y, Zr, La, and Hf) –doped silicon carbide nanotubes (SiCNT) at both Si and C sites. The most stable adsorption configurations, adsorption distances, adsorption energies, charge transfers, energy gaps, orbital distributions, and density of states are obtained to understand the impacts of CR gas on the adsorption abilities and electronic properties of the pristine and TM–doped SiCNT surfaces. The results show that the pristine SiCNT exhibits low adsorption ability to CR gas. Conversely, the SiCNT doping with TM atom at Si and C sites enhances adsorption ability to CR gas. The strong adsorption of CR gas on TM–doped SiCNT surface is due to more favorable orbital interaction as well as shorter adsorption distance and larger charge transfer than pristine SiCNT. Moreover, the results reveal that the adsorption of CR gas significant changes in the electronic properties of TM–doped SiCNT. Therefore, the doping of TM atoms on SiCNT at both Si and C sites could enhance the adsorption ability and suitable for use as sensors for detecting CR gas.\",\"PeriodicalId\":43478,\"journal\":{\"name\":\"Suranaree Journal of Science and Technology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.2000,\"publicationDate\":\"2023-12-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Suranaree Journal of Science and Technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.55766/sujst-2023-03-e0176\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MULTIDISCIPLINARY SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Suranaree Journal of Science and Technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.55766/sujst-2023-03-e0176","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MULTIDISCIPLINARY SCIENCES","Score":null,"Total":0}
引用次数: 0
摘要
二苯并氧氮杂卓(CR)分子是一种剧毒气体,因此需要开发高灵敏度的吸附和检测材料。研究人员通过密度泛函理论(DFT)计算,研究了 CR 气体在原始碳化硅纳米管(SiCNT)和过渡金属(TM=Sc、Ti、Y、Zr、La 和 Hf)掺杂碳化硅纳米管(SiCNT)的 Si 和 C 位点上的吸附行为。通过获得最稳定的吸附构型、吸附距离、吸附能、电荷转移、能隙、轨道分布和状态密度,了解 CR 气体对原始碳化硅纳米管和掺杂 TM 的碳化硅纳米管表面的吸附能力和电子特性的影响。结果表明,原始 SiCNT 对 CR 气体的吸附能力较低。相反,在 Si 和 C 位点掺杂 TM 原子的 SiCNT 增强了对 CR 气体的吸附能力。与原始 SiCNT 相比,掺杂 TM 原子的 SiCNT 表面具有更有利的轨道相互作用、更短的吸附距离和更大的电荷转移,因而对 CR 气体具有更强的吸附能力。此外,研究结果表明,吸附 CR 气体会显著改变掺杂 TM 的 SiCNT 的电子特性。因此,在 SiCNT 的 Si 和 C 位点上掺杂 TM 原子可以增强吸附能力,适合用作检测 CR 气体的传感器。
ADSORPTION OF DIBENZOXAZEPINE GAS ON TRANSITION METAL-DOPED SILICON CARBIDE NANOTUBES: A THEORETICAL INVESTIGATION
Dibenzoxazepine (CR) molecule is highly toxic gas, therefore, the development of highly sensitive materials for their adsorption and detection is desirable. Density functional theory (DFT) calculation was performed to study the adsorption behavior of CR gas on the pristine and transition metal (TM=Sc, Ti, Y, Zr, La, and Hf) –doped silicon carbide nanotubes (SiCNT) at both Si and C sites. The most stable adsorption configurations, adsorption distances, adsorption energies, charge transfers, energy gaps, orbital distributions, and density of states are obtained to understand the impacts of CR gas on the adsorption abilities and electronic properties of the pristine and TM–doped SiCNT surfaces. The results show that the pristine SiCNT exhibits low adsorption ability to CR gas. Conversely, the SiCNT doping with TM atom at Si and C sites enhances adsorption ability to CR gas. The strong adsorption of CR gas on TM–doped SiCNT surface is due to more favorable orbital interaction as well as shorter adsorption distance and larger charge transfer than pristine SiCNT. Moreover, the results reveal that the adsorption of CR gas significant changes in the electronic properties of TM–doped SiCNT. Therefore, the doping of TM atoms on SiCNT at both Si and C sites could enhance the adsorption ability and suitable for use as sensors for detecting CR gas.