Keyhanian Masoomeh, García-Romeral Néstor, Morales-García Ángel, Viñes Francesc, Illas Francesc
Department of Physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar 47416-95447, Iran.
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain.
Phys Chem Chem Phys. 2024 Oct 9;26(39):25319-25328. doi: 10.1039/d4cp01757a.
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.
基于密度泛函理论进行第一性原理计算，以（TiO）/MC（M = Ti、Zr、Hf、V、Nb、Ta、Cr、Mo和W）为例研究二氧化钛/MXene复合材料的形成。目前的系统分析证实了一种有利的、高放热的相互作用，这种相互作用促进了（TiO）团簇的重要结构重构以及电荷从MXene转移到二氧化钛。由d过渡金属组成的MXene促进最强的相互作用、变形能和电荷转移，其次是d和d MC MXene。我们提供的证据表明，这些（TiO）/MC复合材料的形成受电荷转移控制，从而导致标度关系。通过使用组成MXene的金属的电负性和MXene d带中心，我们还建立了线性相关性，仅根据MXene组成的知识就可用于预测（TiO）/MC复合材料的相互作用强度。目前的趋势很可能适用于其他TiO/MXene复合材料。
