Methanol gas sensing properties of transition metals (V, Cr, and Mn)-doped BC3 flake

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2024-06-08 DOI:10.1016/j.susc.2024.122535

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

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引用次数: 0

Abstract

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.

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掺杂过渡金属（V、Cr 和 Mn）的 BC3 薄片的甲醇气体传感特性

挥发性有机化合物（VOCs）对人类生命造成巨大威胁，因此引入高效的 VOC 生物传感器至关重要。甲醇（CH3OH）被确定为一种重要的生物标志物，在肺癌和 COVID-19 患者中都显示出显著的升高。二维（2D）半导体气体传感器具有灵敏度高、耐高温和稳定性好等优点。在本研究中，我们利用密度泛函理论（DFT）技术探讨了原始和掺杂过渡金属（TM）（Sc、Ti、V、Cr 和 Mn）的 C3B 二维薄片对甲醇的吸附。结果表明，与原始 C3B 表面相比，掺杂 V、Cr 和 Mn 的 C3B 显示出更大的吸附能值。表面吸附甲醇后的带隙能变化在 40% 到 400% 之间。此外，研究结果表明，甲醇在室温下会迅速恢复。还研究了所研究的薄片在吸附甲醇后的功函数变化，结果表明掺 V、Cr 和 Mn 的 C3B 系统对甲醇气体分子很敏感。这项工作表明，基于 C3B 的薄片可用作生物传感器来识别甲醇等挥发性有机化合物生物标记物。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

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.