Formaldehyde molecule adsorbed on doped graphene: A first-principles study

Adsorption of formaldehyde (H2CO) on B-, N-, Si-, Al-, Cr-, Mn-, and Au-doped graphene was theoretically studied using first-principles approach based on density functional theory in order to exploit their potential applications as H2CO gas sensors. The electronic and magnetic properties of the graphene-molecule adsorption adducts are strongly dependent on the dopants. H2CO molecule is adsorbed weakly on B- and N-doped graphene; in general, strong chemisorption is observed on Si-, Al-, Cr-, Mn-, and Au-doped graphene. The most stable adsorption geometries, adsorption energies, magnetic moments, charge transfers, and density of states of these systems are thoroughly discussed. This work reveals that the sensitivity of graphene-based chemical gas sensors for H2CO can be drastically improved by introducing appropriate dopant. Al and Mn are found to be the best choices among all the dopants.