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AuthorEhab, Salih
AuthorAyesh, Ahmad I.
Available date2020-09-22T06:43:14Z
Publication Date2021-01-31
Publication NamePhysica E: Low-dimensional Systems and Nanostructuresen_US
Identifierhttp://dx.doi.org/10.1016/j.physe.2020.114418
CitationSalih, Ehab, and Ahmad I. Ayesh. "Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study." Physica E: Low-dimensional Systems and Nanostructures (2020): 114418.
ISSN13869477
URIhttps://www.sciencedirect.com/science/article/pii/S1386947720311565
URIhttp://hdl.handle.net/10576/16219
AbstractIn this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, the effect of passivating AGNR on the sensing performance toward CO and CO2 gases has been investigated, where AGNR was passivated with hydrogen (H-AGNR) and nitrogen (N-AGNR). The obtained results reflected no significant changes in the adsorption parameters of CO and CO2 molecules on H-AGNR and N-AGNR. Particularly, the adsorption energies between H-AGNR and N-AGNR systems and CO were found to be −0.446 and −0.436 eV, while for the case of CO2, the adsorption energies were found to be −0.426 and −0.432 eV, respectively. To enhance the sensing performance, both H-AGNR and N-AGNR systems were doped with platinum (Pt) forming another two systems: Pt–H-AGNR, and Pt–N-AGNR. After doping, the results revealed a significant increase in the adsorption energy to almost 9 times than the non-doped systems for the cases of CO on Pt–N-AGNR as well as CO2 on both Pt–H-AGNR and Pt–N-AGNR. Moreover, an increase of almost 13 times was observed in the adsorption energy for the case of CO on Pt–H-AGNR. Besides to the adsorption energy (Eads), the adsorption distance ((D), charge transfer (ΔQ), the density of states (DOS), as well as the band structure have been examined to confirm the adsorption of CO and CO2 on the four systems.
SponsorThe publication of this article was funded by the Qatar National Library.
Languageen
PublisherElsevier
SubjectGraphene nanoribbon
SubjectDFT
SubjectAdsorption energy
SubjectPassivation
SubjectPlatinum
TitlePt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study
TypeArticle
Pagination114418
Volume Number125
Open Access user License http://creativecommons.org/licenses/by/4.0/


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