Driven by growing concerns for environmental and energy issues, interest in semiconductor-
based heterogeneous photocatalysis has increased considerably over the last decades …

In the last decade, TiO2 nanotubes have attracted the attention of the scientific community
and industry due to their exceptional photocatalytic properties, opening a wide range of …

The generation, characterization and catalytic properties of MgO active sites were studied.
MgO samples stabilized at different temperatures were used to control the distribution of …

This book deals with the theoretical and computational simulation of monoperiodic
nanostructures for different classes of inorganic substances. These simulations are related …

The formalism of line symmetry groups for one-periodic (1D) nanostructures with rotohelical
symmetry has been applied for symmetry analysis of single-walled titania nanotubes (SW …

We carried out a theoretical study based on DFT calculations to provide a detailed
characterization of the structural, electronic, and adsorption properties of single-walled TiO2 …

The formalism of line groups for one-periodic (1D) nanostructures with rotohelical symmetry
has been applied for construction of TiO2 nanotubes (NTs). They are formed by rolling up …

First-principles density functional theory (DFT) calculations have been performed on the
structural and electronic properties of anatase (001) TiO2 nanotube arrays (TNTAs) without …

Nanotubes created from a three monolayer thick anatase (001) layer were investigated by
DFT calculations in the 33− 66 Å diameter range. Strain energies were found to be negative …

The structure stability, magnetic, electronic, optical, and photocatalytic properties of
nonmetal (B, C, N, P, and S), and halogen (F, Cl, Br, and I)-doped anatase TiO 2 nanotubes …