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DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study

Version 2 2023-10-17, 11:24
Version 1 2023-10-16, 06:46
journal contribution
revised on 2023-10-17, 11:22 and posted on 2023-10-17, 11:24 authored by Ehab Salih, Ahmad I. Ayesh

Graphenenanosheet (GNS), armchair graphenenanoribbon (AGNR), and zigzag graphenenanoribbon (ZGNR) systems were investigated by first principle calculations using the density functional theory (DFT). The DFT calculations explored the potential of utilization of these materials as gas sensors to detect hydrogen sulfide (H2S) gas. H2S gas adsorption was explored using: the adsorption energy (Eads), adsorption distance (D), charge transfer (ΔQ), density of states (DOS), and band structure of the generated systems before and after adsorption of H2S. The results showed that Eads of bare ZGNR was the highest of −0.171 eV as compared with GNS and AGNR. The surfaces of GNS, AGNR, and ZGNR have been modified with epoxy and then with a hydroxyl groups. The adsorption capacity of the three systems has been enhanced after the modifications with both the epoxy and hydroxyl groups. Based on the adsorption energy and charge transfer results, hydroxyl modified ZGNR system can be used effectively for detection applications of H2S since it exhibits the highest charge transfer and large adsorption energy.

Other Information

Published in: Superlattices and Microstructures
License: http://creativecommons.org/licenses/by/4.0/
See article on publisher's website: https://dx.doi.org/10.1016/j.spmi.2020.106650

Funding

Open Access funding provided by the Qatar National Library

History

Language

  • English

Publisher

Elsevier

Publication Year

  • 2020

License statement

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

Institution affiliated with

  • Qatar University
  • College of Arts and Sciences - QU
  • Center for Sustainable Development - QU

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