1. 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

2. 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

3. 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 𝑛 𝑒𝑑𝑔𝑒
Fig. S2 Schematic of mono-slab MoS2: A) hexagonal model; B) triangular model

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

5. 10 nm
Fresh MoS2-EM
Fig. S4 TEM image of MoS2-EM with expected model structure of hexagonal MoS2 slab

6. 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