Doping of Graphene Nanostructure with Iron, Nickel and Zinc as Selective Detector for the Toxic Gas Removal: A Density Functional Theory Study
In this research, the ability of transition metals (TM)-doped graphene nanosheets to adsorb the toxic gas CO has been investigated. The Langmuir adsorption model was used, with a three-layered ONIOM, using the CAM-B3LYP functional accompanying the LANL2DZ and 6-31+G (d,p) basis sets, and using the G...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-02-01
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| Series: | C |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2311-5629/9/1/20 |