In this work, the interactions are investigated in a series of aromatic molecules adsorbed on
hydroxylated (0 0 1) surface of α-SiO 2 using density functional theory with dispersion …

Adsorption of single gold (Au) atom at three kinds of sites (hollow, bridge and top) on the
hydroxylated β-cristobalite SiO 2 (1 1 1) surface was studied using the first-principles …

The adsorption behaviors of formaldehyde (CH 2 O) molecule on anatase TiO 2 (2 1 1)
surface are studied by the first-principles method. Besides monodentate and bidentate …

This article reports the results of the theoretical investigation of adsorption of 2, 4, 6‐
trinitrotoluene (TNT) on Al‐hydroxylated (0001) surface of (4× 4) α‐alumina (α‐Al2O3) using …

Methanol and dimethyl ether (DME) adsorption over clean and hydrated γ-Al 2 O 3 (100)
and (110) surfaces was studied by using density functional theory (DFT) combined with …

Carbon Monoxide is an established pollutant with high indexed hazard potential for human
being and environment and its omnipresence in indoor and outdoor air, has garnered …

The adsorptive removal of sulfur-containing compounds such as thiophene and
dibenzothiophene derivatives from transportation fuels has received extensive attention …

For the aim to give a new insight into the interactions between SO 2 molecule and carbon
surface and the effect of acidic oxygen-containing groups, density functional theory and …

The knowledge of the details of an interaction between the metal surface and organic
compounds is important in various fields such as catalysis, lubrication, electron chemistry …

The acidic gases such as SO 2, NO x, H 2 S and CO 2 are typical harmful pollutants and
greenhouse gases in the atmosphere, which are also the main sources of PM 2.5. The most …