Supplementary materials Fig. S1 MD simulation results of curved structure of the mono-layered MoS2 Fig. S2 Schematic of mono-slab MoS2: A) hexagonal model; B) triangular model Fig. S3 Correlation of TOFLateral with relative dispersion of corner site Fig. S4 TEM image of MoS2-EM with expected model structure of hexagonal MoS2 slab Fig. S5 Theoretical projection of the rim-site Mo dispersion of hexagonal or triangular MoS2 with respect to particle size of MoS2 slab and correlation with TOF values

MoS2-EM model 0.000nm-1 0.025nm-1 0.050nm-1 0.100nm-1 𝑥 𝑦 𝑧 𝑥 𝑦 𝑧 0.123nm-1 Fig. S1 MD simulation results of curved structure of the mono-slab MoS2

A) B) Min. length=2.463nm Min. length=2.463nm Max. length=2.844nm Max. length=2.844nm 𝑑 =0.316nm 𝑛 𝑒𝑑𝑔𝑒 =5 𝐿 𝑀𝑎𝑥 =𝑑 2 𝑛 𝑒𝑑𝑔𝑒 −1 𝐿 𝑀𝑖𝑛 =0.8660∙ 𝐿 𝑀𝑎𝑥 𝐿 𝐴𝑣 =0.9546∙ 𝐿 𝑀𝑎𝑥 𝑛 𝐿𝑎𝑡𝑒𝑟𝑎𝑙 =6( 𝑛 𝑒𝑑𝑔𝑒 −1) 𝑛 𝑇𝑜𝑡𝑎𝑙 =3 𝑛 𝑒𝑑𝑔𝑒 2 −3 𝑛 𝑒𝑑𝑔𝑒 +1 𝑑 =0.316nm 𝑛 𝑒𝑑𝑔𝑒 =9 𝐿 𝑀𝑎𝑥 =𝑑 𝑛 𝑒𝑑𝑔𝑒 −1 𝐿 𝑀𝑖𝑛 =0.8660∙ 𝐿 𝑀𝑎𝑥 𝐿 𝐴𝑣 =0.9546∙ 𝐿 𝑀𝑎𝑥 𝑛 𝐿𝑎𝑡𝑒𝑟𝑎𝑙 =3( 𝑛 𝑒𝑑𝑔𝑒 −1) 𝑛 𝑇𝑜𝑡𝑎𝑙 =0.5 𝑛 𝑒𝑑𝑔𝑒 2 +0.5 𝑛 𝑒𝑑𝑔𝑒 Fig. S2 Schematic of mono-slab MoS2: A) hexagonal model; B) triangular model

Fig. S3 Correlation of TOFLateral with relative dispersion of corner site

10 nm Fresh MoS2-EM Fig. S4 TEM image of MoS2-EM with expected model structure of hexagonal MoS2 slab

Fig. S5 Theoretical projection of the rim-site Mo dispersion of hexagonal or triangular MoS2 with respect to particle size of MoS2 slab and correlation with TOF values