Abu Bakar, Muhammad Haiqal Afiq Adsorption of carbon monoxide and chlorine on graphene 2D material: density functional theory. [Project Paper] (Submitted)
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Abstract
Graphene is a material with intriguing characteristics that might be used in a variety of applications. This research has focused to a thorough understanding of how gas molecules introduce changes to these characteristics in the super cell (3×3) Graphene. We investigated the graphene system with adsorbed carbon monoxide and chlorine using first principles calculations based on density functional theory. The quantum simulation is performed using Quantum ESPRESSO with the help of other software such as VESTA, xcrysden and Gnuplot. From the results, we find that the carbon monoxide had the most stable configuration on the carbon-carbon atom at the hollow side. While for chlorine, carbon-carbon atom top had the most stable configuration.
| Item Type: | Project Paper |
|---|---|
| Faculty: | Fakulti Sains |
| Depositing User: | Ms. ROHANA ALIAS |
| Date Deposited: | 20 May 2024 23:47 |
| Last Modified: | 05 Aug 2024 08:31 |
| URI: | http://psaspb.upm.edu.my/id/eprint/1864 |
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