Carbon-doped titanium dioxide nanoparticles for visible light driven photocatalytic activity
This work reports tuning of the band gap of the titanium dioxide (TiO 2) nanoparticles by
carbon doping during sol-gel synthesis. Herein, polydiallyldimethylammonium chloride …
carbon doping during sol-gel synthesis. Herein, polydiallyldimethylammonium chloride …
Nature of metal-support interaction for metal catalysts on oxide supports
The metal-support interaction is one of the most important pillars in heterogeneous catalysis,
but developing a fundamental theory has been challenging because of the intricate …
but developing a fundamental theory has been challenging because of the intricate …
Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation
R Wang, B Wang, AS Abdullahi… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …
Exposing TiO2 (001) crystal facet in nano Au-TiO2 heterostructures for enhanced photodegradation of methylene blue
This article reports an investigation on the effect of crystal facet of TiO 2 in nano Au-TiO 2
heterostructures for enhanced photocatalytic degradation of organic dyes. Here, nano Au …
heterostructures for enhanced photocatalytic degradation of organic dyes. Here, nano Au …
Preparation of hydrogen, fluorine and chlorine doped and co-doped titanium dioxide photocatalysts: A theoretical and experimental approach
Titanium dioxide (TiO2) has a strong photocatalytic activity in the ultra-violet part of the
spectrum combined with excellent chemical stability and abundance. However, its …
spectrum combined with excellent chemical stability and abundance. However, its …
A DFT+ U study on structural, electronic, vibrational and thermodynamic properties of TiO2 polymorphs and hydrogen titanate: tuning the Hubbard 'U-term'
Structural, electronic, vibrational and thermodynamic properties have been tested when
Hubbard parameter U is implemented in density functional theory calculations for TiO 2 …
Hubbard parameter U is implemented in density functional theory calculations for TiO 2 …
Coexposed TiO2's (001) and (101) facets in TiO2/BiVO4 photoanodes for an enhanced photocatalytic fuel cell
This paper reports an investigation on the role of coexposed TiO 2's (001) and (101) facets
on the performance of TiO 2/BiVO 4 photoanodes in the photocatalytic fuel cell. Here, the …
on the performance of TiO 2/BiVO 4 photoanodes in the photocatalytic fuel cell. Here, the …
Defect processes in F and Cl doped anatase TiO2
Titanium dioxide represents one of the most widely studied transition metal oxides due to its
high chemical stability, non-toxicity, abundance, electron transport capability in many …
high chemical stability, non-toxicity, abundance, electron transport capability in many …
Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO2 polymorphs and H-titanate ultrathin sheets for DSSC …
The structural and electronic properties of several TiO 2 polymorphs and hydrogen titanate
surfaces are modeled and studied by density functional theory (DFT). By implementing the …
surfaces are modeled and studied by density functional theory (DFT). By implementing the …
Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping
We performed the electronic structure calculations of Cu-doped TiO2 nanotubes by using
density functional theory aided by the Hubbard correction (DFT+ U). Relative positions of the …
density functional theory aided by the Hubbard correction (DFT+ U). Relative positions of the …