Özge AKYAVAŞOĞLU, Mehmet Ferdi FELLAH

13995

A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde

A DFT Study of Si Doped Graphene: Adsorption of Formaldehyde and Acetaldehyde

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.
Keywords:

Adsorption, Formaldehyde, Acetaldehyde, DFT Graphene, Si,

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Turkish Computational and Theoretical Chemistry-Cover
  • ISSN: 2587-1722
  • Başlangıç: 2017
  • Yayıncı: Koray SAYIN
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