Department of Physics, College of Science, UAE University, P.O. Box 15551, Al-Ain, United Arab Emirates.
National Water and Energy Center, UAE University, P.O. Box 15551, Al-Ain, United Arab Emirates.
Sci Rep. 2024 Jan 16;14(1):1403. doi: 10.1038/s41598-024-51692-6.
Selected volatile organic compounds (VOCs), such as benzene (CH), cyclohexane (CH), isoprene (CH), cyclopropanone (CHO), propanol (CHO), and butyraldehyde butanal (CHO), in exhaled human breath can act as indicators or biomarkers of lung cancer diseases. Detection of such VOCs with low density would pave the way for an early diagnosis of the disease and thus early treatment and cure. In the present investigation, the density-functional theory (DFT) is applied to study the detection of the mentioned VOCs on TiCT MXenes, saturated with the functional groups T = O, F, S, and OH. For selectivity, comparative sensing of other interfering air molecules from exhaled breath, such as O, N, CO, and HO is further undertaken. Three functionalization (T = O, F, and S) are found promising for the selective detection of the studied VOCs, in particular TiCO MXenes has shown distinct sensor response toward the CH, CH, CH, and CHO. The relatively strong physisorption ([Formula: see text]), triggered between VOC and MXene due to an enhancement of van der Waals interaction, is found responsible to affect the near Fermi level states, which in turn controls the conductivity and consequently the sensor response. Meanwhile, such intermediate-strength interactions remain moderate to yield small desorption recovery time (of order [Formula: see text] using visible light at room temperature. Thus, TiCO MXenes are found promising candidate material for reusable biosensor for the early diagnosis of lung cancer diseases through the VOC detection in exhaled breath.
一些挥发性有机化合物（VOCs），如苯（C6H6）、环己烷（C6H12）、异戊二烯（C5H8）、环丙酮（C3H4O）、丙醇（C3H8O）和丁醛（C4H8O），存在于呼出的人体呼吸中，可以作为肺癌疾病的指标或生物标志物。这些 VOCs 的低密度检测将为疾病的早期诊断铺平道路，从而实现早期治疗和治愈。在本研究中，密度泛函理论（DFT）被应用于研究 TiCT MXenes 对所述 VOCs 的检测，这些 MXenes 被 T=O、F、S 和 OH 等官能团饱和。为了进行选择性研究，还进一步研究了来自呼出呼吸的其他干扰空气分子（如 O、N、CO 和 HO）的比较传感。发现三种官能化（T=O、F 和 S）对研究 VOCs 的选择性检测具有前景，特别是 TiCO MXenes 对 CH、CH、CH 和 CHO 表现出明显的传感器响应。由于范德华相互作用的增强，VOC 和 MXene 之间发生的较强物理吸附（[Formula: see text]），被认为是影响近费米能级状态的原因，这反过来又控制了导电性，从而控制了传感器响应。同时，这种中等强度的相互作用保持适度，以产生较小的解吸恢复时间（室温下使用可见光约为[Formula: see text]）。因此，TiCO MXenes 被认为是一种有前途的候选材料，可用于通过呼出呼吸中的 VOC 检测进行早期诊断肺癌疾病的可重复使用生物传感器。
