Akyavaşoğlu, ÖzgeFellah, Mehmet Ferdi2022-12-082022-12-0820202587-1722https://hdl.handle.net/20.500.12885/2116In 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.eninfo:eu-repo/semantics/openAccessAcetaldehydeAdsorptionDFTFormaldehydeGrapheneSi dopingArticlehttps://doi.org/10.33435/tcandtc.691754413948Q3