Adsorption of formaldehyde molecule on Stone–Wales defected graphene doped with Cr, Mn, and Co: A theoretical study

• The presence of Stone–Wales defect in graphene enhanced the adsorption of H2CO molecule.
• There was chemical bond forming between H2CO molecule and TM atoms (Cr, Mn and Co) doped defected graphene.
• The adsorption of H2CO molecule changed the conductance and magnetic properties of Cr and Mn doped defected graphene.

Adsorption of H2CO molecule on Cr, Mn and Co doped Stone–Wales defected graphene were theoretically studied using density functional theory (DFT) method. It was found that H2CO molecule had no considerable interaction with perfect or SW-defected graphene, but the presence of Stone–Wales defect in graphene enhanced the adsorption of H2CO, which exhibited larger binding energy and smaller bond distance. Chemisorptions were observed on the transition metal (TM) atoms (Cr, Mn and Co) doped structures. Compared with TM-doped perfect graphene, the binding energy of H2CO molecule on TM-doped defective graphene can be enlarged by the introduction of SW-defect. The density of states (DOS) showed that the contribution of hybridization between O atom of H2CO molecule and transition metal atom is mainly from the p or d orbitals. Furthermore, adsorption of H2CO affected the electronic conductance of the Cr and Mn doped defective graphene, which can be seen signal of gas sensor. It is expected that the results could provide useful information for the design of H2CO sensing devices.