# name
Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface

# metadata.dc.description.abstract[].value
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

# metadata.dc.rights[].value
cc-by-nc-nd (c) García-Romeral, Néstor, 2024

# metadata.dc.source[].value
Articles publicats en revistes (Ciència dels Materials i Química Física)

# metadata.dc.title[].value
Understanding the Chemical Bond in Semiconductor/MXene Composites: TiO2 Clusters Anchored on the Ti2C MXene Surface