First-Principles Investigation of Glucose Adsorption and Sensing-Related Electronic Modulation on Ti3C2O2 MXene
Abstract
Two-dimensional Ti3C2O2 MXene has emerged as a promising electrode material for non-enzymatic glucose sensing due to its metallic conductivity and biocompatibility. However, the atomic-scale sensing mechanism remains unclear. This DFT study uses the PBE functional with the D3(BJ) dispersion correction to elucidate glucose-MXene interactions under idealized vacuum conditions. Pristine Ti3C2O2 shows metallic behavior with a density of states of about 8.2 states per electron volt at the Fermi level, dominated by Ti 3d states. β-d-glucose adsorbs onto the surface through hydrogen bonding, with an adsorption energy of -0.82 eV at a separation distance of 2.8 angstroms. Bader analysis indicates a transfer of about 0.15 electrons from MXene to glucose, resulting in a Fermi level shift of about -0.15 eV and an 18% reduction in the density of states at the Fermi level. These changes correspond to an estimated sensitivity of approximately 0.6 μA mM-1 cm-2 and a detection limit of about 17 µM, consistent with reported experimental performance of MXene-based sensors. Comparative adsorption calculations for common sweat interferents yield -0.45 eV for lactate and -0.25 eV for urea, indicating weaker interfacial affinity than glucose; these values reflect thermodynamic binding strength and possible surface occupation rather than definitive electrochemical selectivity, which additionally depends on redox potential, electron-transfer kinetics, and operating bias. We acknowledge three main…
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