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

Authors : Özge AKYAVAŞOĞLU, Mehmet Ferdi FELLAH

Pages : 39-48

Doi:10.33435/tcandtc.691754

View : 29 | Download : 11

Publication Date : 2020-06-15

Article Type : Research Paper

Abstract :In this study, Si doped graphene sensor property for indoor volatile contaminants formaldehyde and acetaldehyde has been examined. The B3LYP hybrid method with 6-31Ginsert ignore into journalissuearticles values(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