Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube

摘要

Phenol adsorptions on solid surfaces have attracted considerable attention due to their potential applications. Through density functional theory (DFT) methods, we study phenol adsorption on a semiconducting (8, 0) silicon carbide nanotube (SiCNT). We find that the hydroxyl group of phenol prefers to attach to the Si atom of SiCNT. The calculated adsorption energy is ?0.494 eV, and 0.208 electrons are transferred from the adsorbate to the nanotube. Interestingly, the O–H bond of the adsorbed phenol can be split on the SiCNT, in which the H atom of the O–H group in the phenol is transferred from the Si atom to its neighboring C atom. Furthermore, we also explore the π–π interaction between the aromatic ring of the phenol and the hexagons of the SiCNT. The calculated adsorption energy is about ?0.285 eV with a neglectable charge transfer (0.064 e). On the basis of the calculated band structures, we find that the electronic properties of the adsorbed SiCNT by the phenol are little changed. The present results might be helpful not only to provide an effective way to convert or remove phenol but also to widen the application fields of the SiCNT.