Pd, Ag and Rh doped (8,0) single-walled carbon nanotubes (SWCNTs): A DFT study on furan adsorption and detection
Küçük Resim Yok
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the use of single-walled carbon nanotubes (SWCNTs) with doping Pd, Ag and Rh as both a sensor and an adsorbent for furan molecule was investigated by Density Functional Theory (DFT) method. The WB97XD method with 6-31G(d,p)/LanL2DZ basis sets have been utilized in theoretical calculations. The charge distribution indicates that the charge transfer happened (as an electron accepting system) from the adsorbed furan molecule to the Pd, Ag and Rh atoms of SWCNT structures. The HOMO-LUMO gaps of the Pd, Ag and Rh doped carbon nanotubes decreased slightly with adsorption of furan molecule. The electrical conductivities of Pd, Ag and Rh doped (8,0) SWCNT clusters increased somewhat after a furan molecule adsorption. Furthermore, adsorption enthalpies (-49.6 kJ/mol, -62.9 kJ/mol and -64.3 kJ/mol, respectively) of furan molecule adsorption on Pd, Ag and Rh doped (8,0) SWCNTs show that these materials have the ability to adsorb furan molecule. Consequently, Pd, Ag and Rh-doped SWCNTs might be used as both sensors and adsorbents for furan molecule at room temperature.
Açıklama
Anahtar Kelimeler
DFT, SWCNT, Furan, Adsorption, Detection
Kaynak
SURFACE SCIENCE
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
75
