Affiliation:
1. 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
2. Department of Physical Chemistry Faculty of Chemistry University of Mazandaran Babolsar 47416-95447 Iran
Abstract
AbstractFirst‐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 catalysis.
Funder
Ministerio de Ciencia e Innovación
European Cooperation in Science and Technology
Generalitat de Catalunya
Institució Catalana de Recerca i Estudis Avançats
Cited by
1 articles.
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