DFT study on the adsorption sensitivity of graphane doped with Cr and Mn toward H2CO molecule

In this study, we investigated the interaction between the hydrogenated graphene (graphane) monolayer and the formaldehyde gas molecule using density functional theory calculations. The atomic structures and electronic properties of the adsorption of H2CO molecule on pure, H-vacancy defected and transition-metal doped graphane sheet were performed. The calculated results suggested that the appearance of H-vacancy increased the activity of graphane sheet. However, the small adsorption energies revealed the weak binding of H2CO to the pure and defected graphane. After introducing the dopants (Cr and Mn), the adsorption stability was enhanced and the O atom of H2CO formed chemical bonds with the dopants. To achieve better accuracy for the adsorption energies, we selected Grimme dispersion corrections to calculate the weak binding configurations.