Monolayer MoS₂ film supported metal electrocatalysts: a DFT study

The structures and electrocatalytic performance of metal clusters (Pd, Pt and Ag) supported on monolayer MoS₂ film were investigated using DFT calculation and compared with those supported on graphene. The calculation revealed the clusters supported on MoS₂ were more stable than those on graphene because of the much larger binding energy and smaller distance between the cluster and support surface. Furthermore, metal clusters on MoS₂ had improved electrocatalytic activity compared to those on graphene due to the more continuous d states of PDOS and larger negative charge, which was further confirmed by the free energy of hydrogen evolution. This study revealed that the monolayer MoS₂ film could be a better support for metal electrocatalysts than graphene.