Tailoring the interaction between metal atoms and two-dimensional materials through surface functionalization

In this study, we employed density functional theory (DFT) to assess the potential of H, F, and O decoration on two-dimensional (2D) materials for modulating the interaction between metal atoms and the 2D substrates. The 2D substrate materials investigated include graphene, black phosphorus, MoS2, and InSe, while the metal atoms considered are Li, Ca, Ti, and Au. The results show that the adsorption energy of 2D materials with metals increases significantly after being functionalized with H, F and O. Furthermore, we observed an enhanced rate of charge transfer and the ability to adjust the diffusion barrier. The decoration with H, F, and O facilitates the stable anchoring of metal atoms on the substrates. This study proposes a practical approach to solving the problem of metal atoms clustering on the surface of 2D materials in the fields of single atom catalysis and hydrogen storage, where the dispersion of metal atoms on the substrate surface is essential.