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CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

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submitted on 2024-09-26, 09:16 and posted on 2024-09-26, 09:17 authored by G. R. Berdiyorov, H. Abdullah, M. Al Ezzi, G. V. Rakhmatullaeva, H. Bahlouli, N. Tit

Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

Other Information

Published in: AIP Advances
License: https://creativecommons.org/licenses/by/4.0/  
See article on publisher's website: https://dx.doi.org/10.1063/1.4971372

Funding

Open Access funding provided by the Qatar National Library.

History

Language

  • English

Publisher

AIP Publishing

Publication Year

  • 2016

License statement

This Item is licensed under the Creative Commons Attribution 4.0 International License.

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU

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