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Morphology of TiO2 Nanoparticles and Photocatalytic activity

Dr Ángel Morales-García, Dr Rosendo Valero and Prof Illas publish a new article in the The Journal of Physical Chemistry C.

Transition Absorption Spectroscopy (TAS) is the adequate technique to analyze the charge carriers in photoactive materials. This knowledge is fundamental to improve the photocatalytic activity of semiconductor-derived materials. Here the authors show that the electron trapped carriers are quite sensitive to the nanoparticle morphology by using time-dependent density functional theory (TDDFT) based calculations. The present results constitute an useful input to experimentalist, providing an unbiased alternative way to study the TAS spectra. The present study is focus on TiO2 nanoparticles, but similar studies can be carried out to investigate the excited states in other photoactive materials.   

Reference Article: https://pubs.acs.org/doi/10.1021/acs.jpclett.0c00269