First-principles calculations based on density functional theory are performed to investigate the formation of titania/MXene composites taking (TiO)/MC (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) as cases of study. The present systematic analysis confirms a favorable, high exothermic interaction, which promotes important structural reconstructions of the (TiO) cluster along with charge transfer from the MXene to titania. MXenes composed of d transition metals promote the strongest interaction, deformation energy, and charge transfer, followed by d and d MC MXenes. We provide evidence that the formation of these (TiO)/MC composites is governed by charge transfer, leading to scaling relationships. By using the electronegativity of the metal composing MXene and the MXene d-band center, we also establish linear correlations that can be used to predict the interaction strength of (TiO)/MC composites just from the knowledge of the MXene composition. It is likely that the present trends hold for other TiO/MXene composites.
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