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

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 detec...

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Published inSuperlattices and microstructures Vol. 146; p. 106650
Main Authors Salih, Ehab, Ayesh, Ahmad I.
Format Journal Article
LanguageEnglish
Published Elsevier Ltd 01.10.2020
Subjects
Armchair
Gas sensor
Graphene
H2S adsorption
Nanoribbons
Zigzag
H2S adsorption
Gas sensor
Nanoribbons
Zigzag
Graphene
Armchair
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Abstract 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. •Graphene nanosheet, armchair nanoribbon, and zigzag nanoribbon were investigated by DFT.•The materials were then used as gas sensors to detect H2S gas.•Adsorption energy, adsorption distance, charge transfer, density of states, and band structure were investigated.•The surfaces of graphene systems were modified with epoxy and hydroxyl groups.•The adsorption capacity of the three systems has been enhanced after the modifications.
AbstractList 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. •Graphene nanosheet, armchair nanoribbon, and zigzag nanoribbon were investigated by DFT.•The materials were then used as gas sensors to detect H2S gas.•Adsorption energy, adsorption distance, charge transfer, density of states, and band structure were investigated.•The surfaces of graphene systems were modified with epoxy and hydroxyl groups.•The adsorption capacity of the three systems has been enhanced after the modifications.
ArticleNumber 106650
Author Salih, Ehab
Ayesh, Ahmad I.
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Keywords H2S adsorption
Gas sensor
Nanoribbons
Zigzag
Graphene
Armchair
Language English
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Snippet Graphenenanosheet (GNS), armchair graphenenanoribbon (AGNR), and zigzag graphenenanoribbon (ZGNR) systems were investigated by first principle calculations...
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StartPage 106650
SubjectTerms Armchair
Gas sensor
Graphene
H2S adsorption
Nanoribbons
Zigzag
Title DFT investigation of H2S adsorption on graphenenanosheets and nanoribbons: Comparative study
URI https://dx.doi.org/10.1016/j.spmi.2020.106650
Volume 146
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