Yathrib Ajaj , Saade Abdalkareem Jasim , Ehab Salam Hussein , Yasir W. Issa , Carlos Alberto Alban Hurtado , Yazen.M. Alawaideh , Mohammed Al-Bahrani , Hamad Almujibah , Rahadian Zainul
{"title":"掺杂过渡金属(V、Cr 和 Mn)的 BC3 薄片的甲醇气体传感特性","authors":"Yathrib Ajaj , Saade Abdalkareem Jasim , Ehab Salam Hussein , Yasir W. Issa , Carlos Alberto Alban Hurtado , Yazen.M. Alawaideh , Mohammed Al-Bahrani , Hamad Almujibah , Rahadian Zainul","doi":"10.1016/j.susc.2024.122535","DOIUrl":null,"url":null,"abstract":"<div><p>Volatile organic compounds (VOCs) cause a considerable risk to human life, and it is vital to introduce highly efficient VOC biosensors. Methanol (CH<sub>3</sub>OH) was identified as a vital biomarker, showing significant elevation in both lung cancer and COVID-19 patients. Two-dimensional (2D) semiconductor gas sensors offer benefits such as excellent sensitivity, resistance to high temperatures and stability. In the present study, we explored methanol adsorption on the pristine and transition metal (TM)-doped (<em>Sc</em>, Ti, V, Cr, and Mn) C3B 2D flakes with the density functional theory (DFT) technique. Our results revealed that the V-, Cr-, and Mn-doped C3B show larger adsorption energy values as compared to the pristine C3B surface. The change of band gap energy of surfaces after methanol adsorption is obtained between 40 and 400 %. Besides, results show that methanol has a quick recovery at room temperature. The work function variation of studied flakes upon methanol adsorption has been also investigated and results show that V-, Cr-, and Mn-doped C3B systems are sensitive to methanol gas molecule. This work suggests that the C3B-based flakes can be used as a biosensor to identify VOC biomarkers such as methanol.</p></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"748 ","pages":"Article 122535"},"PeriodicalIF":2.1000,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake\",\"authors\":\"Yathrib Ajaj , Saade Abdalkareem Jasim , Ehab Salam Hussein , Yasir W. Issa , Carlos Alberto Alban Hurtado , Yazen.M. Alawaideh , Mohammed Al-Bahrani , Hamad Almujibah , Rahadian Zainul\",\"doi\":\"10.1016/j.susc.2024.122535\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Volatile organic compounds (VOCs) cause a considerable risk to human life, and it is vital to introduce highly efficient VOC biosensors. Methanol (CH<sub>3</sub>OH) was identified as a vital biomarker, showing significant elevation in both lung cancer and COVID-19 patients. Two-dimensional (2D) semiconductor gas sensors offer benefits such as excellent sensitivity, resistance to high temperatures and stability. In the present study, we explored methanol adsorption on the pristine and transition metal (TM)-doped (<em>Sc</em>, Ti, V, Cr, and Mn) C3B 2D flakes with the density functional theory (DFT) technique. Our results revealed that the V-, Cr-, and Mn-doped C3B show larger adsorption energy values as compared to the pristine C3B surface. The change of band gap energy of surfaces after methanol adsorption is obtained between 40 and 400 %. Besides, results show that methanol has a quick recovery at room temperature. The work function variation of studied flakes upon methanol adsorption has been also investigated and results show that V-, Cr-, and Mn-doped C3B systems are sensitive to methanol gas molecule. This work suggests that the C3B-based flakes can be used as a biosensor to identify VOC biomarkers such as methanol.</p></div>\",\"PeriodicalId\":22100,\"journal\":{\"name\":\"Surface Science\",\"volume\":\"748 \",\"pages\":\"Article 122535\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-06-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surface Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0039602824000864\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surface Science","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0039602824000864","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake
Volatile organic compounds (VOCs) cause a considerable risk to human life, and it is vital to introduce highly efficient VOC biosensors. Methanol (CH3OH) was identified as a vital biomarker, showing significant elevation in both lung cancer and COVID-19 patients. Two-dimensional (2D) semiconductor gas sensors offer benefits such as excellent sensitivity, resistance to high temperatures and stability. In the present study, we explored methanol adsorption on the pristine and transition metal (TM)-doped (Sc, Ti, V, Cr, and Mn) C3B 2D flakes with the density functional theory (DFT) technique. Our results revealed that the V-, Cr-, and Mn-doped C3B show larger adsorption energy values as compared to the pristine C3B surface. The change of band gap energy of surfaces after methanol adsorption is obtained between 40 and 400 %. Besides, results show that methanol has a quick recovery at room temperature. The work function variation of studied flakes upon methanol adsorption has been also investigated and results show that V-, Cr-, and Mn-doped C3B systems are sensitive to methanol gas molecule. This work suggests that the C3B-based flakes can be used as a biosensor to identify VOC biomarkers such as methanol.
期刊介绍:
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.