Hewa Y. Abdullah
7 records found
1
Authored
Adsorbing CNCl on pristine, C-, and Al-doped boron nitride nanotubes
A density functional theory study
The density functional theory (DFT) framework was used to investigate the intermolecular interactions between cyanogen chloride (CNCl) pollutant gas molecule with pristine boron nitride nanotubes (BNNT), Al-doped boron nitride nanotubes (BNAlNT), and carbon boron nitride nanot ...
In this paper, we have theoretically determined the possibility of adsorption of the gaseous CH2N2 molecule on the surface of X12Y12 nanocages, where X = B, Al, Ga and Y = N, P, As. The electronic structure calculations have been per ...
There is a compelling reason to design cost-effective sensors to detect and measure harmful molecules such as dichlorosilane (H2SiCl2) in the air. In this work, density functional theory (DFT) has been used to study the nature of the intermolecular intera ...
The feasibility of detecting diazomethane (CH2N2) in the gas phase by adsorption onto the exterior surface of inorganic-based X12O12 (where X can be Be, Mg, or Ca) nanocages is investigated here using DFT. All the structures, includi ...
We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotub ...