DFT study of formaldehyde adsorption on vacancy defected graphene doped with B, N, and S

The adsorption of formaldehyde (H2CO) on modified graphene sheets, combining vacancy and dopants (B, N, and S), was investigated by employing the density functional theory (DFT). It was found that the vacancy-defected graphene was more sensitive to absorb H2CO molecule compared with the pristine one. Furthermore, the H2CO molecule tended to be chemisorbed on vacancy-defected graphene with dopants, which exhibited larger adsorption energy and net charge transfer than that of one without dopants. The results of partial electronic density of states (PDOS) indicated that the defect-dopant combination effect on the adsorption process was mainly owing to the contribution of the hybridization between dopants and C atoms around the vacancy. We hope our results will be useful for the application of graphene for chemical sensors to detect formaldehyde gas. (C) 2014 Elsevier B.V. All rights reserved.