Adsorption of formaldehyde (HCOH) molecule on the SiC sheet: A first-principles study

Abstract

We investigated the adsorption of HCOH molecule on the SiC sheet using density functional theory (DFT) calculations. It is found that the C atom of the SiC sheet is the active adsorption site and the HCOH molecule prefers to the C atom rather than the O and H atoms close to the SiC sheet. The calculated charge-transfer, electronic density difference image and the densities of states (DOS) show that the HCOH molecule could be firmly adsorbed by the SiC sheet and the electronic properties of the SiC sheet are affected by the adsorption of HCOH molecule. The SiC sheet would be promising candidate to detect the HCOH gas.