Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory

Document Type : Original Article


1 Radiological Techniques Department, Al-Mustaqbal University College, Iraq

2 University of Babylon -College of Science- Biology Department - Al-Hilla - Iraq

3 Department of Dentistry, Al-Zahrawi University College,

4 Department of Physics, College of Science, University of Babylon, Iraq.

5 Department of Medical Physics, Al-Mustaqbal University College, Babylon, Iraq

6 Anesthesia Techniques Department, Al-Mustaqbal University College, Iraq

7 Department of Physics-Collage of Science-University of Babylon-Hilla-Iraq


Density Function Theory (DFT) tool was used to evaluate ground and excitations proprieties for the graphene nano-ribbon and also, computed geometry orientation between the gas molecule and the surface of the nano-system. The ground state calculations are providing relaxation structure, molecular orbital energy, and adsorption energy. Excitation properties are providing UV-Visible proprieties. In the pure state, the bond length for graphene nano-ribbon was in agreement with theoretical calculation and experimental. During the adsorption mechanism especially in the chemical interaction, all proprieties of the system will be changed. Molecular orbital distribution in chemical interaction overlaps gas molecules and some atoms related to graphene nano-ribbon in the distance near the surface. The UV-Visible calculation indicates that only the chemical adsorption appears shifting in the spectrum. Two gases under study have red shifting in electromagnetic radiation. Finally, graphene nano-ribbon was more acceptable to detect CO gas molecules than HCN, and also the ability to use this system in the environmental field.


Main Subjects

Volume 65, Issue 131 - Serial Number 13
Special Issue: Chemistry and Global Challenges (Part A)
December 2022
Pages 385-391
  • Receive Date: 08 February 2022
  • Revise Date: 23 May 2022
  • Accept Date: 30 May 2022