Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem
{"title":"地氟烷（c3h2f60）分子在Cr和Cu修饰WS2纳米片上的吸附：DFT研究","authors":"Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem","doi":"10.1007/s10450-024-00564-6","DOIUrl":null,"url":null,"abstract":"<div><p>This work explores the sensing capabilities of Cr and Cu modified WS<sub>2</sub> nanosheets in detecting desflurane (C<sub>3</sub>H<sub>2</sub>F<sub>6</sub>O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C<sub>3</sub>H<sub>2</sub>F<sub>6</sub>O molecule on the pristine and Cr/Cu modified WS<sub>2</sub> nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS<sub>2</sub> nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS<sub>2</sub> considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS<sub>2</sub> monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS<sub>2</sub> nanostructures are brilliant candidates for sensing C<sub>3</sub>H<sub>2</sub>F<sub>6</sub>O molecules.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Adsorption of desflurane (C3H2F6O) molecule on the Cr and Cu modified WS2 nanosheets: a DFT study\",\"authors\":\"Farag M. A. Altalbawy, Hana Ihsan Hassan, Suhas Ballal, Mamata Chahar, Nashwan Salah Aldeen Darwish, Suman Saini, G. V. Siva Prasad, Ali Fawzi Al-Hussainy, Majeed M. Abid, Zainab Jamal Hamoodah, Muthna kereem\",\"doi\":\"10.1007/s10450-024-00564-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This work explores the sensing capabilities of Cr and Cu modified WS<sub>2</sub> nanosheets in detecting desflurane (C<sub>3</sub>H<sub>2</sub>F<sub>6</sub>O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C<sub>3</sub>H<sub>2</sub>F<sub>6</sub>O molecule on the pristine and Cr/Cu modified WS<sub>2</sub> nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS<sub>2</sub> nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS<sub>2</sub> considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS<sub>2</sub> monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS<sub>2</sub> nanostructures are brilliant candidates for sensing C<sub>3</sub>H<sub>2</sub>F<sub>6</sub>O molecules.</p></div>\",\"PeriodicalId\":458,\"journal\":{\"name\":\"Adsorption\",\"volume\":\"31 1\",\"pages\":\"\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-12-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Adsorption\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10450-024-00564-6\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Adsorption","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10450-024-00564-6","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Adsorption of desflurane (C3H2F6O) molecule on the Cr and Cu modified WS2 nanosheets: a DFT study
This work explores the sensing capabilities of Cr and Cu modified WS2 nanosheets in detecting desflurane (C3H2F6O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C3H2F6O molecule on the pristine and Cr/Cu modified WS2 nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS2 nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS2 considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS2 monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS2 nanostructures are brilliant candidates for sensing C3H2F6O molecules.
期刊介绍：
The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news.
Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design.
Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.
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