Herein, we report a systematic experimental and theoretical study about a wide-ranged band gap tuning of protonated titanate nanotubes H2Ti3O7 (Ti-NT) by an easy ion-exchange method using a low concentration (1 wt%) of transition metal cations. To characterize and describe the effect of M doping (M = Cu2+, Ni2+, Co2+, and Fe3+) on the electronic, optical and structural properties, semiconductors were analyzed by a combination of experimental methods and density functional theory (DFT) calculations. The nanotube band gap can be modified from 1.5 to 3.3 eV, which opens the possibility to use them in several optoelectronic applications such as photocatalysts under solar light irradiation.

/pdf/tuning-the-band-gap-of-m-doped-titanate-nanotubes-m-fe-co-ni-4otfl0stgn.pdf

Tuning the band gap of M-doped titanate nanotubes (M = Fe, Co, Ni, and Cu): an experimental and theoretical study

Cation-exchange mediated synthesis of hydrogen and sodium titanates heterojunction: Theoretical and experimental insights toward photocatalyic mechanism

Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk: A theoretical study

Modeling Excited States of Point Defects in Materials from Many-Body Perturbation Theory

The present study investigates the photocatalytic properties of hydrothermally synthesized TiO2 nanowires (NWs) for CO2 reduction in H2O vapor. It has been demonstrated that TiO2 NWs, thermally treated at 500–700 °C, demonstrate an almost tenfold higher yield of products compared to the known commercial powder TiO2 P25. It has been found that the best material is a combination of anatase, TiO2-B and rutile. The product yield increases with increasing heat treatment temperature of TiO2 NWs. This is associated with an increase in the degree of crystallinity of the material. It is shown that the best product yield of the CO2 reduction in H2O vapor is achieved when the TiO2 NW photocatalyst is heated to 100 °C. 

Influence of the Structure of Hydrothermal-Synthesized TiO2 Nanowires Formed by Annealing on the Photocatalytic Reduction of CO2 in H2O Vapor

Quasiparticle and Optical Properties of Hydrogen Titanate and Its Defective Systems: An Investigation by Density Functional Theory with Hubbard Correction, Many‐Body Perturbation Theory, and Bethe–Salpeter Equation

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Quasiparticle and Optical Properties of Hydrogen Titanate and Its Defective Systems: An Investigation by Density Functional Theory with Hubbard Correction, Many‐Body Perturbation Theory, and Bethe–Salpeter Equation