Study Adsorption Energy of CO Gas Molecule on the Surface of Pure Graphene Nano-Ribbon using DFT Calculation


Authors : Mohammed A. Al-Seady; Sura Ali Hamza

Volume/Issue : Volume 6 - 2021, Issue 11 - November

Google Scholar : http://bitly.ws/gu88

Scribd : https://bit.ly/3EkpuAh

: In present study density function theory (DFT) was used to computed geometrical, electronic and optical properties for graphene nano-ribbon in absence and present gas molecule. Geometrical calculation show that graphene nano-ribbon has plane surface in absence and present gas molecule, bond length between C-C is 1.42Å. Electronic properties show that graphene nano-ribbon has semiconductor nature according to energy gap value. Adsorption calculation shows that chemical interaction occurs in distance near surface and decreased gradually when gas molecule become far from graphene naboribbon surface. UV-Visible spectrum changed only in chemical adsorption and this clear in distance 1, 1.5 and 2 between gas molecule and surface.

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