Monolayer MoS2 film supported metal electrocatalysts: a DFT study
Abstract
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.