MoS2(001) Supported Pt Nanoparticles as an high performance electrocatalyst:Density Functional Theory Study

The deposition of Pt metallic nanoparticles on different supports is of high importance for designing more efficient and expensive durable[1]. In order to recognize the nucleation of Ptnanoparticles on MoS2 monolayers, we have systematically studied, by first-principles density functional calculations, the evolution structure and morphology of supported (Pt)n nanoparticles (NPs) on MoS2(001) for n ≤ 12. The result show that the cluster with the size of n==5 where thegrowth of the NPs converts from two- to three-dimensional (2D to 3D)[2]. Owing to the structure of MoS2(001), the 2D NPs mostly attach to the support via direct bonding with Mo atoms that sit in the troughs of the surface, while the 3D NPs are bonded to the sulfur atoms that are morestretched in the vacuum region. Moreover, we realized that Pt is sufficiently mobile on the surface where the number of hopping events per second is ≈103s along [101] and ≈10 s−1 along [110] at room temperature. The somewhat large mobility suggests that monomer diffusion is notlikely to be the rate-limiting step for Oswald ripening and that Pt sputtering on MoS2(001) will result in relatively large particles rather than a fine dispersion. The existence of a fast diffusion channel along [101] suggests that the morphology of the NPs is anisotropic Overall, the highmobility of Pt atoms proposes that Pt sputtering on MoS2 will leads to relatively large islands rather than a fine dispersion.