A COMPARATIVE DENSITY FUNCTIONAL STUDY OF CARBON DIOXIDE AND METHANE ADSORPTION ON DOPED GRAPHENE MODELS
| Main Author: | A.K. Dwivedi1, Narinder Kumar2, Anamika Shukla2 & Asheesh Kumar*2 |
|---|---|
| Format: | Article |
| Terbitan: |
, 2019
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/3351371 |
Daftar Isi:
- The present work highlights the theoretical study that confirms the doping effect which can be used to make efficient gas sensors for the two most highly toxic gases carbon dioxide and methane. In this work the three doped models of graphene were considered: Boron doped graphene, Nitrogen doped graphene, and Silicon doped graphene. Density functional theory calculations were performed to evaluate the binding energy for the so formed complex systems. The present study also shows that there is no significant variation in the HOMO LUMO gap however it is well known that with doping, the band gap can be tuned.