A DFT study of electronic structures and optical properties of nickel, nitrogen doped rutile TiO2
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.08.054
Abstract: Abstract The first-principle method based on the density functional theory (DFT) was used to calculate the electronic structure and optical properties of pure, N-doped, Ni-doped and Ni/N co-doped rutile TiO2 systems. The band structures, electronic… read more here.
Keywords: absorption; doped rutile; optical properties; band ... See more keywords
Enhanced stability and ferromagnetic property in transition metals co-doped rutile TiO2
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109582
Abstract: Abstract Stability and magnetic property analysis have been done for 3d transition metal doped rutile TiO2 using density functional theory. Applying spin polarized density of states calculation and spin-spin interaction study wherever possible, it has… read more here.
Keywords: tio2; transition; ferromagnetic ordering; doped rutile ... See more keywords
Insight into the Light-Driven Hydrogen Production over Pure and Rh-Doped Rutile in the Presence of Ascorbic Acid: Impact of Interfacial Chemistry on Photocatalysts.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.2c06302
Abstract: The surface states of a semiconductor photocatalyst are essential for interfacial charge transfer in heterogeneous photocatalytic reactions. Here, we report that the light-driven hydrogen evolution reaction (HER) activity of 0.5 mol % Rh-doped rutile increases… read more here.
Keywords: spectroscopy; ascorbic acid; chemistry; driven hydrogen ... See more keywords