Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory
Madlol, H., Salman, J., Yosif, A., abduljalil, H., Ahmed, E., Mohammed, H., Al-Seady, M. (2022). Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory. EKB Journal Management System, 65(131), 385-391. doi: 10.21608/ejchem.2022.120895.5420
Hussein A. Madlol; Jasim M. Salman; Ayat A. Yosif; Hayder Mohammed abduljalil; Eman Ahmed; Halah T. Mohammed; Mohammed A. Al-Seady. "Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory". EKB Journal Management System, 65, 131, 2022, 385-391. doi: 10.21608/ejchem.2022.120895.5420
Madlol, H., Salman, J., Yosif, A., abduljalil, H., Ahmed, E., Mohammed, H., Al-Seady, M. (2022). 'Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory', EKB Journal Management System, 65(131), pp. 385-391. doi: 10.21608/ejchem.2022.120895.5420
Madlol, H., Salman, J., Yosif, A., abduljalil, H., Ahmed, E., Mohammed, H., Al-Seady, M. Comparative Adsorption Calculations for Carbon Mono-Oxide and Hydro Cyanide Gas Molecules Interaction with Graphene Material Using Density Function Theory. EKB Journal Management System, 2022; 65(131): 385-391. doi: 10.21608/ejchem.2022.120895.5420

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

Egyptian Journal of Chemistry
Volume 65, Issue 131, December 2022, Page 385-391  XML PDF (632.79 K)
Document Type: Original Article
DOI: 10.21608/ejchem.2022.120895.5420
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Authors
Hussein A. Madlol1; Jasim M. Salman2; Ayat A. Yosif3; Hayder Mohammed abduljalil4; Eman Ahmed5; Halah T. Mohammed6; Mohammed A. Al-Seady email orcid 7
1Radiological Techniques Department, Al-Mustaqbal University College, Iraq
2University of Babylon -College of Science- Biology Department - Al-Hilla - Iraq
3Department of Dentistry, Al-Zahrawi University College,
4Department of Physics, College of Science, University of Babylon, Iraq.
5Department of Medical Physics, Al-Mustaqbal University College, Babylon, Iraq
6Anesthesia Techniques Department, Al-Mustaqbal University College, Iraq
7Department of Physics-Collage of Science-University of Babylon-Hilla-Iraq
Abstract
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.
Keywords
Adsorption energy; Energy gap; Chemical adsorption; Haydro cyanide; Graphene nano-ribbon
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