A density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and B

Basit Öğe Kaydı
dc.authorid0000-0002-2404-8995en_US
dc.authorscopusid57216436196en_US
dc.authorscopusid56790109300en_US
dc.contributor.authorGeçim, Gözde
dc.contributor.authorÖzekmekçi, Mehtap
dc.date.accessioned2022-04-01T11:48:56Z
dc.date.available2022-04-01T11:48:56Z
dc.date.issued2021en_US
dc.departmentBTÜ, Mühendislik ve Doğa Bilimleri Fakültesi, Kimya Mühendisliği Bölümüen_US
dc.description.abstractThe molecular adsorption of hydrogen sulfide has been investigated theoretically by using Density Functional Theory for gallium (Ga), germanium (Ge) and boron (B) doped (4,0) single-walled carbon nanotubes (SWCNTs). The method of B3LYP was utilized with basis sets of 6-31G(d,p) and LANL2DZ. Adsorption energy and adsorption enthalpy, HOMO and LUMO energy values, HOMO-LUMO energy gap, chemical hardness, chemical potential, electronegativity and Gibbs free energy values have been evaluated in this study. All doped SWCNT structures have negative Gibbs free energy and adsorption energy values which make these clusters promising for the removal of H2S by adsorption. However, Ge doped SWCNT cluster has the lowest HOMO-LUMO energy gap and chemical potential, highest electronegativity with minimum adsorption energy values when compared to other clusters. Furthermore, it is softer than other metal doped SWCNT clusters due to the lower chemical hardness value.en_US
dc.identifier.doi10.1016/j.susc.2021.121876en_US
dc.identifier.issn00396028
dc.identifier.scopusqualityN/Aen_US
dc.identifier.urihttps://hdl.handle.net/20.500.12885/1840
dc.identifier.volume711en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorGeçim, Gözde
dc.institutionauthorÖzekmekçi, Mehtap
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.relation.ispartofSurface Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAdsorptionen_US
dc.subjectDFTen_US
dc.subjectH2Sen_US
dc.subjectSWCNTen_US
dc.titleA density functional theory study of molecular H2S adsorption on (4,0) SWCNT doped with Ge, Ga and Ben_US
dc.typeArticleen_US

Dosyalar

Lisans paketi
Listeleniyor 1 - 1 / 1
Küçük Resim Yok
İsim:
license.txt
Boyut:
1.44 KB
Biçim:
Item-specific license agreed upon to submission
Açıklama:
İndir

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu
Kimya Bölümü Yayın Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu