Figure 10.

Antisite defect-based SACs with intrinsic Mo SAs

(A and B) STEM images for antisite defects in a PVD sample (A) and vacancy defects in an ME sample (B). The case of CVD samples is similar to (B).

(C) Counts of various point defects in PVD, CVD, and ME samples.

(A–C) Reproduced with permission.¹³² Copyright 2015, Nature Publishing Group.

(D) Optimized structures of antisite W_S and W_S2.

(D) Reproduced with permission.¹³³ Copyright 2019, The Royal Society of Chemistry.

(E) Scheme of the vacancy-and-capture formation of MX₂-based SACs with external SAs and the spontaneous formation of the single-atom structure of antisite M_S in MX₂.

(F and G) PDOS of side-on-adsorbed N₂∗ (F) and end-on-adsorbed N₂∗ (G) on W_S. (F–G) Reproduced with permission.¹³³ Copyright 2019, The Royal Society of Chemistry.