Table 3. Quantum Capacitance of Carbon and 2D-Material-Based Supercapacitor Electrodes Based on the Theoretical Calculationsa.
electrode material | dopant(s)/metal adsorbed/ion intercalated | quantum capacitance, CQ | method of determination/approach | |
---|---|---|---|---|
graphene38 | pristine | 2.55 μF/cm2 at 0 V | ab initio density functional theory (DFT) | |
vacancy defect | 44.38 μF/cm2 at 0 V | |||
Stone–Wales defect | 120.72 μF/cm2 at 0 V | |||
silicon (Si) | 169.76 μF/cm2 at −0.29 V | |||
49.02 μF/cm2 at 0.11 V | ||||
aluminum (Al) | 113.73 μF/cm2 at −0.39 V | |||
79.89 μF/cm2 at 0.06 V | ||||
phosphorus (P) | 76.73 μF/cm2 at −0.3 V | |||
56.07 μF/cm2 at 0.45 V | ||||
boron (B) | 112.52 μF/cm2 at 0 V | |||
Al + Stone–Wales defect | 102.61 μF/cm2 at −0.38 V | |||
B + Stone–Wales defect | 76.18 μF/cm2 at −0.42 V | |||
P + Stone–Wales defect | 59.36 μF/cm2 at 0.12 V | |||
sulfur (S) + Stone–Wales defect | 88.31 μF/cm2 at −0.46 V | |||
graphyne19 | α-graphyne | 78.7 F/g at 0 V (42.6 F/g for graphene) | ab initio DFT | |
β-graphyne | 541.3 F/g at 0 V | |||
B-doped α-graphyne | 4531.9 F/g at 0.26 V | |||
B-doped β-graphyne | 3626.2 F/g at 0.25 V | |||
B-doped γ-graphyne | 3587.7 F/g at 0.16 V | |||
N-doped α-graphyne | 1196.3 F/g at 0.48 V | |||
N-doped β-graphyne | 1472.9 F/g at 0.12 V | |||
N-doped γ-graphyne | 1221.1 F/g at −0.06 V | |||
O-doped α-graphyne | 4120.7 F/g at 0.27 V | |||
O-doped β-graphyne | 1417.7 F/g at −0.02 V | |||
O-doped γ-graphyne | 1586.5 F/g at −0.60 V | |||
graphdyne73 | pristine | 1805 F/g at −0.6 V (264 F/g for graphene) | DFT-based first-principles calculations | |
5.56% B | 4317 F/g at −0.3 V | |||
5.56% nitrogen (N) | 6150 F/g at 0.6 V | |||
single-walled carbon nanotube122 | Sc | 52.58 μF/cm2 at −0.6 eV | ab initio spin-polarized DFT | |
Cr | 43.21 μF/cm2 at −0.6 eV | |||
Fe | 55.91 μF/cm2 at −0.35 eV | |||
Ni | 59.74 μF/cm2 at 0.29 eV | |||
Co | 31.40 μF/cm2 near 0 V | |||
Ti | 41.36 μF/cm2 near 0 V | |||
vanadium | 33.54 μF/cm2 near 0 V | |||
Mn | 36.94 μF/cm2 near 0 V | |||
Cu | 52.73 μF/cm2 at −0.47 eV | |||
Zn | 50.87 μF/cm2 at −0.11 eV | |||
transition metal dichalcogenides (TMD) | monolayer MoS284 | S substitution by N | 203.047 μF/cm2 at Fermi energy | ab initio DFT |
S substitution by F | 139 μF/cm2 at Fermi energy | |||
S substitution by Cl | 252 μF/cm2 at Fermi energy | |||
S substitution by As | 189.672 μF/cm2 at Fermi energy | |||
S substitution by Sb | 188.955 μF/cm2 at Fermi energy | |||
S substitution by Se | 0.595 μF/cm2 at Fermi energy | |||
Mo substituted by Co | 152.794 μF/cm2 at Fermi energy | |||
Mo substituted by Cu | 191.658 μF/cm2 at Fermi energy | |||
Mo substituted by Ni | 202.439 μF/cm2 at Fermi energy | |||
Mo substituted by vanadium | 263.721 μF/cm2 at Fermi energy | |||
5.5% S vacancy | 0.190 μF/cm2 at Fermi energy | |||
11% S vacancy | 2.5 μF/cm2 at Fermi energy | |||
16.5% S vacancy | 33.665 μF/cm2 at Fermi energy | |||
11.5% Mo vacancy | 209.733 μF/cm2 at Fermi energy | |||
three-layered 1T-MoS2115 | pristine* | 2063.49 F/g at −0.2 V | ab initio DFT HASI, horizontally aligned similar ions; DASI, diagonally aligned similar ions; and VASI, vertically aligned similar ions | |
H+ ion intercalated* | 2419.04 F/g at 0.005 V | |||
Li+ ion intercalated* | 2342.85 F/g at 0.005 V | |||
Na+ ion intercalated* | 2787.30 F/g at −0.002 V | |||
K+ ion intercalated* | 2736.5 F/g at −0.002 V | |||
three-layered 2H-MoS2115 | pristine* | 772.09 F/g at −0.5 V | ||
H+ ion intercalated* | 474.42 F/g at −0.008 V | |||
K+ ion intercalated* | 3302.32 F/g at 0.3 V | |||
Li+ ion intercalated* | 3004.65 F/g at 0.3 V | |||
Na+ ion intercalated* | 3246.51 F/g at 0.3 V | |||
LiNa intercalated (HASI) | 3163 F/g at 0.3 V | |||
LiNa intercalated (DASI) | 3111 F/g at 0.3 V | |||
LiNa intercalated (VASI) | 3143 F/g at 0.3 V | |||
2D heterostructure | MoS2/graphene83 | pristine | 16.36 μF/cm2 at −0.2 V | ab initio DFT |
carbon vacancy* | 74.4 μF/cm2 at −0.32 V | |||
Mo vacancy* | 258.13 μF/cm2 at 0.08 V | |||
S vacancy* | 273.98 μF/cm2 at 0.11 V | |||
Sc | 73.12 μF/cm2 at −0.2 V | |||
Sc@S vacancy | 166.51 μF/cm2 at −0.06 V | |||
Ti | 75.21 μF/cm2 at −0.2 V | |||
V | 48.26 μF/cm2 at −0.2 V | |||
Cr | 23.44 μF/cm2 at −0.2 V | |||
Mn | 77.56 μF/cm2 at −0.2 V | |||
Fe | 206.30 μF/cm2 at −0.2 V | |||
Fe@Mo vacancy | 309.15 μF/cm2 at 0.11 V | |||
Fe@S vacancy | 144.95 μF/cm2 at 0.16 V | |||
Co | 45.97 μF/cm2 at −0.2 V | |||
Co@Mo vacancy | 304.02 μF/cm2 at −0.47 V | |||
Co@S vacancy | 207.94 μF/cm2 at −0.18 V | |||
Ni | 16.19 μF/cm2 at −0.2 V | |||
Ni@S vacancy | 283.11 μF/cm2 at 0.37 V | |||
MXene | Nb2C94 | pristine | 324.1 μF/cm2 at 0.5 V | ab initio DFT |
Ti2C94 | pristine | 246.2 μF/cm2 at 0.5 V | ||
V2C96 | pristine | 3465.51 μF/cm2 at −0.5 V | ||
Mo2C96 | pristine | 3243.99 μF/cm2 at −0.5 V | ||
Ti3C299 | pristine | 398.19 μF/cm2 at −0.072 V | ab initio DFT | |
H terminated | 212.10 μF/cm2 at −0.072 V | |||
O terminated | 158.87 μF/cm2 at −0.072 V | |||
F terminated | 244.27 μF/cm2 at −0.072 V | |||
OH terminated | 296.28 μF/cm2 at −0.072 V | |||
Li adsorbed | 291.23 μF/cm2 at −0.072 V | |||
Na adsorbed | 359.19 μF/cm2 at −0.072 V | |||
K adsorbed | 289.45 μF/cm2 at −0.072 V | |||
Ca adsorbed | 342.65 μF/cm2 at −0.072 V | |||
Mg adsorbed | 364.69 μF/cm2 at −0.072 V | |||
Al adsorbed | 398.193 μF/cm2 at −0.072 V | |||
Li adsorbed on F terminated | 228.833 μF/cm2 at −0.408 V | |||
Na adsorbed on F terminated | 227.076 μF/cm2 at −0.432 V | |||
K adsorbed on F terminated | 222.581 μF/cm2 at 0.048 V | |||
Ca adsorbed on F terminated | 242.453 μF/cm2 at −0.408 V | |||
Mg adsorbed on F terminated | 224.492 μF/cm2 at −0.432 V | |||
Al adsorbed on F terminated | 488.153 μF/cm2 at 0.12 V | |||
Ti2C99 | pristine | 272.37 μF/cm2 at 0.048 V | ||
H terminated | 135.36 μF/cm2 at 0.048 V | |||
O terminated | 48.22 μF/cm2 at 0.048 V | |||
F terminated | 184.98 μF/cm2 at 0.048 V | |||
OH terminated | 157.79 μF/cm2 at 0.048 V | |||
Li adsorbed | 187.85 μF/cm2 at 0.048 V | |||
Na adsorbed | 152.41 μF/cm2 at 0.048 V | |||
K adsorbed | 219.72 μF/cm2 at 0.048 V | |||
Ca adsorbed | 159.61 μF/cm2 at 0.048 V | |||
Mg adsorbed | 132.96 μF/cm2 at 0.048 V | |||
Al adsorbed | 444.192 μF/cm2 at 0.312 V | |||
Li adsorbed on F terminated | 259.490 μF/cm2 at −0.24 V | |||
Na adsorbed on F terminated | 247.689 μF/cm2 at 0.048 V | |||
K adsorbed on F terminated | 231.497 μF/cm2 at 0.048 V | |||
Ca adsorbed on F terminated | 220.885 μF/cm2 at 0.048 V | |||
Mg adsorbed on F terminated | 226.881 μF/cm2 at 0.048 V | |||
Al adsorbed on F terminated | 252.554 μF/cm2 at 0.072 V | |||
δ-6 borophene111 | 1 layer in aqueous electrolyte | 203.09 μF/cm2 at −0.6 V | DFT | |
4 layers in aqueous electrolyte | 600.36 μF/cm2 at −0.15 V | |||
1 layer in ionic liquid electrolyte | 209.24 μF/cm2 at −1 V | |||
4 layers in ionic liquid electrolyte | 663.27 μF/cm2 at −1 V | |||
silicene107 | pristine | 363.66 F/g at −0.5 V | DFT | |
monovacancy | 711.20 F/g at −0.25 V | |||
trivacancy | 673.41 F/g at −0.5 V | |||
six vacancy | 2004.54 F/g at 0.50 V | |||
germanene108 | pristine | 3.51 μF/cm2 at 0 V (minimum) | DFT | |
N doped | 45.32 μF/cm2 at 0.01 V | |||
Ti doped | 91.47 μF/cm2 at 0.20 V | |||
Cr doped | 40.96 μF/cm2 at −0.20 V | |||
Mn doped | 39.36 μF/cm2 at −0.03 V | |||
Co doped | 59.70 μF/cm2 at 0.32 V | |||
B/Co doped | 146.99 μF/cm2 at −0.54 V | |||
Co doped + vacancy | 123.33 μF/cm2 at −0.42 V | |||
B/Co doped + vacancy | 116.46 μF/cm2 at −0.55 V |
An asterisk represents the data estimated either from the plot using WebPlotDigitizer software authored by Ankit Rohatgi or available data from the reference.