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The performance of TiO2-based materials is highly dependent on the electronic structure and local defect configurations. Hence, a thorough understanding of defect interaction plays a key role. In this study, we report on the results from emission 57Fe Mössbauer spectroscopy experiments, using dilute 57Mn implantation into pristine (TiO2) and hydrogenated anatase held at temperatures between 300 and 700 K. Results of the electronic structure and local environment are complemented with ab initio calculations. Upon implantation, both Fe2+ and Fe3+ are observed in pristine anatase, where the latter demonstrates the spin-lattice relaxation. The spectra recorded for hydrogenated anatase show no Fe3+ contribution, suggesting that hydrogen acts as a donor. Due to the low threshold, hydrogen diffuses out of the lattice, thus showing a dynamic behavior on the time scale of the 57Fe 14.4 keV state. The …
American Chemical Society
Publication date: 
15 Mar 2020

DV Zyabkin, HP Gunnlaugsson, JN Goncalves, K Bharuth-Ram, B Qi, I Unzueta, D Naidoo, R Mantovan, H Masenda, S Olafsson, G Peters, J Schell, U Vetter, A Dimitrova, S Krischok, P Schaaf

Biblio References: 
Volume: 124 Issue: 13 Pages: 7511-7522
The Journal of Physical Chemistry C