First-principles investigation of carbon dioxide adsorption on MN4 doped graphene
We predict the CO2 gas molecule absorption and sensing performance of transitional MN4 (M = Sc, Ti, V, Cr, Mn, Co, Ni, Cu, and Zn) doped graphene by a systematic first-principles investigation based on density functional theory. Our results demonstrate that graphene doped with different transition m...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2020-12-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0029724 |