Gas molecule adsorption on twisted nanographene C96H36 derivative: A theoretical study

Abstract

Abstracts Twisted C96H36, a newly synthesized nanographene, may have distinct properties from those of planar graphene. The adsorption behaviors of H2, CO, NO, NH3, SO2, and HCHO on the surface of C96H36 derivative, which was labelled as C96, were systematically investigated by computational methods. The adsorption behaviors of 1–20 formaldehyde molecules on C96 were calculated to reveal potential uses of C96. The results indicate that these molecules could be physically absorbed on the surface of C96 with absorption energies in the range 0.5–5.5 kcal mol−1. The calculated HOMO-LUMO energy gap also showed that C96 could act as a potential gas sensor for O2 and SO2. When one formaldehyde molecule is absorbed, it prefers to locate at the edge of the distorted moiety of C96. A second formaldehyde also prefers to be absorbed at another edge position of the distorted moiety of C96. The results show that the absorption energies for the third to twelfth formaldehyde molecules are concentrated at 5 kcal mol−1, which indicates that more formaldehyde molecules could be absorbed onto C96, but a limit of 20 formaldehyde molecules was calculated.