Table 1.
Comparison of the DFT predicted parameters of pure carbon nitrides with commercial graphite for energy storage devices
| Materials | Conductivity | Capacity (mAh g−1) | Adsorption energy (eV) | Diffusion barrier (eV) | Operating voltage (V) |
|---|---|---|---|---|---|
| Graphite | Metallic |
372 (LIBs) 31 (SIBs) [70] 279 (PIBs) [71] |
1.1–1.29 (LIBs) [72] − 0.67 (SIBs) [73] − 0.44 to 2.0 (PIBs) [74] |
0.22 (LIBs) [75] 0.09–0.35 (SIBs) [76] 0.039 (PIBs) [77] |
0–0.5 (LIBs) [78] 0.3 (SIBs) [79] ~ 0.24 (PIBs) [80] |
| CN | Semi-conductor | 454 (LIBs) [48] | – 5.03 (LIBs) [48] | ~ 3 (LIBs) [45] | ~ 0.6 (LIBs) [81] |
| C2N | Semi-conductor |
2939 (LIBs) [49] 2469 (SIBs) [49] |
– 3.437 (LIBs) [49] – 2.868 (SIBs) [49] |
0.409 (LIBs) [49] 0.116 (SIBs) [49] |
0.452 (LIBs) [49] 0.458 (SIBs) [49] |
| C3N | Semi-conductor |
837.06 (LIBs) [40] 1072 (SIBs) [55] 1072 (PIBs) [55] |
− 0.01 (LIBs) [40] − 1.806 (SIBs) [55] – 2.230 (PIBs) [55] |
0.8 (LIBs) [40] 0.03 (SIBs) [55] 0.07 (PIBs) [55] |
0.15 (LIBs) [40] 0.13 (SIBs) [55] 0.26 (PIBs) [55] |
| C3N4 | Semi-conductor | 524 (LIBs) [44] | – 4.56 (LIBs) [45] | ~1.8 (LIBs) [47] | 0.8 (LIBs) [44] |
| C4N | Semi-conductor |
I—1942 (LIBs) [52] II -2158 (LIBs) [52] |
I—1.3 (LIBs) II—0.93 (LIBs) [52] |
I—0.26 [52] II—0.21 [52] |
I—0.60 [52] II—0.68 [52] |
| C5N | Metallic | N/A | N/A | N/A | N/A |