A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde
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Tarih
2020
Yazarlar
Dergi Başlığı
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DergiPark
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31G(d,p) basis set has been used for this purpose. The adsorption energy of formaldehyde and acetaldehyde have been found to be -24.5 and -33.3 kcal/mol, respectively. The characteristic C=O bond frequency has been decreased after adsorption of the molecules and the bond peaks frequencies have been decreased in both aldehydes. There was a charge transfer from adsorbent to formaldehyde oppositely from acetaldehyde to adsorbent.
Açıklama
Anahtar Kelimeler
Acetaldehyde, Adsorption, DFT, Formaldehyde, Graphene, Si doping
Kaynak
Turkish Computational and Theoretical Chemistry
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
4
Sayı
1
