Investigation Adsorption Mechanism of Methane Gas in Graphene and Copper Doped Nano-ribbon Using Density Function Theory
| Autor: | Mohammed A. Al-Seady, Ruqayah Ali Grmasha, Hayder M. Abduljalil, Noor Al-Huda Al-Aaraji |
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| Rok vydání: | 2021 |
| Předmět: |
History
Materials science Graphene Doping Physics::Optics chemistry.chemical_element Copper Computer Science Applications Education law.invention Condensed Matter::Materials Science Adsorption Chemical engineering chemistry law Condensed Matter::Superconductivity Ribbon Nano Physics::Atomic and Molecular Clusters Density functional theory Physics::Chemical Physics Mechanism (sociology) |
| Zdroj: | Journal of Physics: Conference Series. 1879:032099 |
| ISSN: | 1742-6596 1742-6588 |
| DOI: | 10.1088/1742-6596/1879/3/032099 |
| Popis: | In this study, density function theory was used to evaluate geometrical and electronic properties for pure and doped system as well as adsorption energy. Pure graphene nano-ribbon appeared in plane surface during adsorption energy to have low sensitivity to methane gas. Its energy gap changed only in distance 1A because of the chemical adsorption. Doping mechanism enhanced the proprieties of graphene nano-ribbon. In geometrical structure, copper (Cu) atom stretching the nano system and it is a sign of modification. Additionally, energy gap was decreasing by doped in transition metal atom and become opening. Adsorption energy of doped system was higher than pure nano-ribbon. It was noticed that the doped transition metal enhanced the sensitivity of the system 6 times greater than pure graphene nano-ribbon. Doping graphene nano-ribbon by copper atom revealed to be a key to design chemical and physical gas sensor for methane gas. |
| Databáze: | OpenAIRE |
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