Adsorption of Typical VOCs Onto Ti₂CO₂ MXene with Implications in Early‐Stage Lung Cancer Diagnosis: A DFT Study

Abstract In this work, Ti 2 CO 2 MXene is employed as a sensing material to detect volatile organic compounds (VOCs). Using Density Functional Theory (DFT) calculations, the adsorption properties of toluene, isopropanol, formaldehyde, and acetonitrile are calculated and compared. The electronic properties are analyzed to gain insight into the adsorption mechanism. Additionally, the recovery time and sensitivities are studied to evaluate the sensing performance of Ti 2 CO 2 in detecting these VOCs. The results show that the four molecules undergo physisorption. Bader charge analysis shows a small charge transfer from the molecules to the MXene material. The adsorption of these molecules induces changes in the electronic properties of Ti 2 CO 2 , particularly in terms of resistance and work function. These changes are used to estimate the sensing response of this material toward these VOCs. Notably, the results highlight that Ti 2 CO 2 exhibits good sensitivity and selectivity, especially in the case of isopropanol. These findings demonstrate the ability of Ti 2 CO 2 as a sensing material for detecting VOCs for the early diagnosis of cancer.