“…The high-temperature treatment of carbonaceous materials is a conventional method of heteroatom doping. Until now, nitrogen-, sulfur-, and phosphorous-doped GDY derivatives have been prepared by this technique [ 65 , 66 , 67 , 68 , 69 , 145 , 146 ]. Chen et al constructed X-doped graphdiynes by replacing a carbon atom (named C1, C2, and C3) ( Figure 14 Da) in GDY with heteroatom X, where X = B, N, P, and S. As a consequence, five models for N- (N1, N2, N3, pdN, and NH 2 ), three models for each B- (B1, B2, and B3), P- (as P1, P2, and P3), and S- (S1, S2, and S3) doped GDY were constructed.…”