Issue 39, 2024

First principles modeling of composites involving TiO2 clusters supported on M2C MXenes

Abstract

First-principles calculations based on density functional theory are performed to investigate the formation of titania/MXene composites taking (TiO2)5/M2C (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 (TiO2)5 cluster along with charge transfer from the MXene to titania. MXenes composed of d3 transition metals promote the strongest interaction, deformation energy, and charge transfer, followed by d4 and d5 M2C MXenes. We provide evidence that the formation of these (TiO2)5/M2C 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 (TiO2)5/M2C composites just from the knowledge of the MXene composition. It is likely that the present trends hold for other TiO2/MXene composites.

Graphical abstract: First principles modeling of composites involving TiO2 clusters supported on M2C MXenes

Supplementary files

Article information

Article type
Paper
Submitted
28 Apr 2024
Accepted
19 Jul 2024
First published
22 Jul 2024
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2024,26, 25319-25328

First principles modeling of composites involving TiO2 clusters supported on M2C MXenes

M. Keyhanian, N. García-Romeral, Á. Morales-García, F. Viñes and F. Illas, Phys. Chem. Chem. Phys., 2024, 26, 25319 DOI: 10.1039/D4CP01757A

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