2 papers
cond-mat.mtrl-sci2021
Using DFTB to Model Photocatalytic Anatase-Rutile TiO Nanocrystalline Interfaces and their Band Alignment
Verena Kristin Gupta, Bálint Aradi, Kyoung Kweon +4
Band alignment effects of anatase and rutile nanocrystals in TiO powders lead to an electron hole separation, increasing the photo catalytic efficiency of these powders. While…
cond-mat.mtrl-sci2021
Water reactions on reconstructed rutile TiO: a DFT / DFTB approach
Filippo Balzaretti, Verena Gupta, Lucio Colombi Ciacchi +3
Far from being conclusively understood, the reactive interaction of water with rutile does still present a challenge to atomistic modelling techniques rooted on quantum mechanics.…