Theoretically, lanthanum can bond with surface oxygens of ZnTiO3 to form La-O-Ti bonds,
resulting in the change of both the band structure and the electron state of the surface. To …

The search for alternative materials with high dye adsorption capacity, such as methylene
blue (MB), remains the focus of current studies. This computational study focuses on oxides …

Hydrogen production from water electrolysis using renewable electricity is a highly
promising route to solve the energy crisis of human society. The tetragonal 3d-transition …

Under excitation at 980 nm, Tm3+ may emit ultraviolet, blue, and red light, and Ho3+ may
emit green light through multiphoton upconversion processes in Yb/Tm/Ho codoped …

Two dimensional HfS2 is a material with potential applications in the field of photo-catalysis
and advanced solid state devices. Density functional theory with the Hubbard U parameter …

Cyanide is a highly toxic compound that can pose serious health problems to both humans
and aquatic organisms. Therefore, the present comparative study focuses on the removal of …

Using first-principles calculation, a systematic study on the effect of transition metal (TM: V,
Cr, Mn, Fe, Co, Ni) dopant atoms in the MoS 2 monolayer as potential spintronic, catalytic …

Density functional theory (DFT) is a widely used method for studying matter at the quantum
level. In this study, the surface (101) of TiO2 (anatase phase) was considered to develop …

Spin-polarized density functional theory calculations with van der Waals correction were
applied to investigate the presence of transition metal dopant atoms (Fe, Co, Ni, Pd and Pt) …

Electrolytic hydrogen production is a promising option when relatively small or medium flows
of hydrogen are required. It is also often useful when high-purity hydrogen is required for a …