Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO
Küçük Resim Yok
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In present work, the Density-Functional-Theory computations were applied for the platinum, nickel and palladium doped (6,0) single-walled carbon nanotubes (SWCNTs) to investigate the utility for NO gas sensing at the temperature of 25 degrees C. The method of WB97XD was used with the basis sets of 6-31 G (d,p) and LanL2DZ. The geometrical properties and electronic parameters were found for all structures. The charge distributions mentioned that the charge transfer has been occurred from the Ni, Pd and Pt doped SWCNTs as an electron donor to the adsorbed NO molecule. The HOMO-LUMO energy gap, which provides important knowledge about chemical stability, only decreased after the adsorption of NO molecule on the Pt-SWCNT cluster. Consequently, consistent with these results Pt-doped (6,0) SWCNT could provide useful benefits for the design and manufacture of NO sensor at room temperature.
Açıklama
Anahtar Kelimeler
(6,0) swcnt, sensor, density functional theory, nitric oxide, metal doping, adsorption
Kaynak
Surface Science
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
701
