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Effect of vacancy and surface functionalisation on the sensing properties of volatile organic compounds adsorption on Ti3C2T2 (T = O, F) MXene: A First-Principles study
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DOI：10.1016/j.vacuum.2026.115583.png)
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Abstract
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High-performance sensors for detecting volatile organic compounds (VOCs) are urgently needed because VOCs pose severe threats to human health, ecological security, and industrial safety. In this study, the effect of vacancy and surface functionalisation on the sensing properties of VOCs adsorption on Ti3C2T2 (T = O, F) MXene is investigated by first-principles calculations. The results showed that O-functionalized systems (B-Ⅱ–Ⅲ, C-Ⅰ–Ⅲ) are more stable than F-functionalized ones (D-Ⅱ–Ⅲ, E−Ⅰ–Ⅲ) due to lower adsorption energies, except for B-Ⅰ and its counterpart D-Ⅰ. Furthermore, Ti-vacancy (D-Ⅰ) and C-vacancy (C-Ⅰ, E−Ⅰ) systems are ideal for C7H8, whereas Ti-vacancy (B-Ⅲ, D-Ⅲ) and C-vacancy (C-Ⅲ, E−Ⅲ) systems effectively capture (CH3O)2SO2. Recovery time analysis reveals that adsorption systems C-Ⅰ, D-Ⅰ, E−Ⅰ, A-Ⅲ, B-Ⅲ, C-Ⅲ, D-Ⅲ, and E−Ⅲ exhibit rapid recovery characteristics, thereby enabling efficient cyclic detection and confirming their viability as reusable gas-sensing materials. Charge density difference (CDD), density of states (DOS), and electronic localisation function (ELF) analyses are used to clarify the interactions between VOCs gas molecules and the corresponding Ti3C2T2 MXene substrate. F-termination plays a key role in regulating the work function variation induced by the polar molecule (CH3O)2SO2. In comparison to the nonpolar molecule C7H8, the polar molecule (CH3O)2SO2 exhibits a stronger synergistic adsorption effect in the presence of water molecules. Our results provide theoretical guidance and novel strategies for designing high-performance gas sensors.
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