A novel three dimensional semimetallic MoS2

Transition metal dichalcogenides (TMDs) have many potential applications, while the performances of TMDs are generally limited by the less surface active sites and the poor electron transport efficiency. Here, a novel three-dimensional (3D) structure of molybdenum disulfide (MoS2) with larger surface area was proposed based on first-principle calculations. 3D layered MoS2 structure contains the basal surface and joint zone between the different nanoribbons, which is thermodynamically stable at room temperature, as confirmed by first principles molecular dynamics calculations. Compared the two-dimensional layered structures, the 3D MoS2 not only owns the large surface areas but also can effectively avoid the aggregation. Interestingly, although the basal surface remains the property of the intrinsic semiconductor as the bulk MoS2, the joint zone of 3D MoS2 exhibits semimetallic, which is derived from degenerate 3d orbitals of the Mo atoms. The high stability, large surface area, and high conductivity make 3D MoS2 have great potentials as high performance catalyst.