Authors :
Eman Ahmed; Mohammed A. Al-Seady; Sura Ali Hamza; Noor AL-Huda Salih; Hasanein Ameer Hamza
Volume/Issue :
Volume 6 - 2021, Issue 12 - December
Google Scholar :
http://bitly.ws/gu88
Scribd :
https://bit.ly/3HeNupF
DOI :
https://doi.org/10.5281/zenodo.5913411
Abstract :
In present study, density function theory was
used to computed adsorption strength of toxic gases
across surface of boron-nitride copper decorate nanoribbon. Gases under study was carbon mono-oxide (CO),
hydro cyanide (HCN) and methane (CH4). Copper
atoms has clear effect on structural and electronic
properties of boron-nitride nano-ribbon especially
energy gap property, it is change from insulator to
semiconductor material in other hand, modify electrical
conductivity. Adsorption calculation shows that methane
gas molecule has more binding energy compared with
other gases and this clear in distance 1 and 1.5Å from
surface. HCN and CO gases molecule have chemical
interaction only and this clear in distance near surface.
CH4 gas molecule has more binding energy in chemical
and physical interaction for distance between it and
surface.
In present study, density function theory was
used to computed adsorption strength of toxic gases
across surface of boron-nitride copper decorate nanoribbon. Gases under study was carbon mono-oxide (CO),
hydro cyanide (HCN) and methane (CH4). Copper
atoms has clear effect on structural and electronic
properties of boron-nitride nano-ribbon especially
energy gap property, it is change from insulator to
semiconductor material in other hand, modify electrical
conductivity. Adsorption calculation shows that methane
gas molecule has more binding energy compared with
other gases and this clear in distance 1 and 1.5Å from
surface. HCN and CO gases molecule have chemical
interaction only and this clear in distance near surface.
CH4 gas molecule has more binding energy in chemical
and physical interaction for distance between it and
surface.
