Titanium dioxide (TiO2) is one of the most technologically promising oxides with a broad
range of catalytic and photocatalytic activities. Theoretical modeling, especially density …

Adsorption is a fundamental step in catalysis on a solid surface, and therefore, its
understanding is important for explaining its behavior. This work investigated the adsorption …

In this study, band structure and optical properties of Manganese (Mn) doped ZnO are
investigated adopting first-principles study calculations. It is observed that, by addition of Mn …

Ketonization is an effective means of eliminating carboxylic acids from bio-oil and increasing
the carbon chain. Oxygen vacancy defects in metal oxides affect the catalytic performance …

The structural, electronic, optical and thermoelectric properties of ternary CaBe2X2 (X= N, P,
As, Sb and Bi) have been investigated comprehensively for the first time using density …

The structure, active sites, and adsorption mechanism of imidazole-based ionic liquids ([C n
MIM] Al 2 Cl 7)(n= 1, 2, 4, or 6) on the Pt (1 1 1) surface and their effects on aluminum …

Titanium doped h-BN sheet is investigated for capture and dissociation of CO 2 molecule
with the adsorption of BeH 2 O, LiH 2 O, NaH 2 O and BeO compounds based on First …

Effective separation of photogenerated charge carriers can bring about long-lived
photoexcited states. Here, we calculate the electronic and optical properties of four …

The biosensors with flexibility and breathability turn out to be a vital means of non-intrusive
detection of multi-components biochemical markers in human sweat. For this end, three …

The generalized gradient approximation (GGA) of density function theory (DFT) methods are
employed to investigate the decomposition of TKX-50 molecule on the Al (111) surface. The …