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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/229432
Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface
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First-principles calculations on titania clusters (TiO2)n (n=5 and 10) supported on the pristine Ti2C (0001) surface were carried out to understand the properties of semiconductor/MXene composites with implications in (photo)-catalysis. The reported results reveal a high exothermic interaction accompanied by a substantial charge transfer with a concomitant, notorious, deformation of the titania nanoclusters. The analysis of the density of states analysis of the composite systems evidences a metallic character with titania related states crossing the Fermi level. The picture of the chemical bonds is completed by the analysis of X-Ray Photoelectron Spectra (XPS) features, evidencing clear shifts of the C(1s) and O(1s) related peaks relative to the isolated systems that have a quite complex origin. This detailed analysis provides insights to experimentalists interested in the design and synthesis of these systems with possible applications in catalys
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GARCÍA-ROMERAL, Néstor, et al. Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface. Chemistry-A European Journal. 2024. Vol. 30, num. 19, pags. e202400255. ISSN 0947-6539. [consulted: 1 of October of 2026]. Available at: https://hdl.handle.net/2445/229432