Ab initio investigation of functionalization of titanium carbide Ti₃C₂ MXenes to tune the selective detection of lung cancer biomarkers.

ABSTRACT: Selected volatile organic compounds (VOCs), such as benzene (C₆H₆), cyclohexane (C₆H₁₂), isoprene (C₅H₈), cyclopropanone (C₃H₄O), propanol (C₃H₈O), and butyraldehyde butanal (C₄H₈O), 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 Ti₃C₂T_X MXenes, saturated with the functional groups T_x = O, F, S, and OH. For selectivity, compara

SUBMITTER: Alfalasi W 

PROVIDER: S-EPMC10791681 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature