Abstract Lithium zirconate (Li 2 ZrO 3) is one of the best-performing high-temperature CO 2
adsorbents, but the effect of flue gas on its mutual mechanism of action is not clear. The …

By using density functional theory calculations, we investigated the chemical
functionalization of a BN nanosheet with different organo-azo derivatives including …

Theoretical calculations based on the Density Functional Theory (DFT) have been
performed to investigate the interaction of H2S as well SO2 gaseous molecules at the …

Adsorption of sulfur dioxide (SO 2) on intrinsic and modified graphene, including Stone–
Wales (SW) defect, Al doping and a combination of these two, was theoretically studied …

Adsorption of chlorine molecule (Cl2) on the Zn12O12 nano-cage has been analyzed using
density functional theory. It has been shown that the Cl2 molecule is strongly adsorbed on …

Abstract The DFT-D3 and TD-DFT calculations at B3lyp/6-311+ g (d) level of the theory have
been employed to study the impact of TM (TM= Mn, Fe) doping as well as the adsorption of …

Adsorption of 1, 2, 3, and 12 F atom (s) on the surface of Al12N12 nanocluster has been
investigated using density functional theory. It has been found that the F atom strongly …

The adsorption of sulfur dioxide (SO 2) on intrinsic graphene and heteroatom-doped (B, N,
Al, Si, Cr, Mn, Ag, Au, and Pt) graphene samples was theoretically studied using first …

Surface modification of a boron nitride nanotube (BNNT) with sulfamide molecule has been
investigated in terms of its energetic, geometric, and electronic properties using B3LYP and …

The interaction between ammonia gas (NH 3) and boron nitride nano-cage (B 12 N 12) have
been investigated under the effect of the surrounding media as well as the presence of …