Table 1 Calculated binding energies E b (eV), charge differences of adsorbed CrO4 2− anions Δq (e), and internuclear distances (Å)
Type of doping | Configuration | E b | ∆q | (R C-O)min | (R B(N)-O)min | R 1 Cr-O | (R C-Cr)min | (R B(N)-Cr)min | |
---|---|---|---|---|---|---|---|---|---|
Undoped | CNT (3,3)-und | −4.84 | −0.83 | 1.4161 | – | 1.8377 | 2.9312 | – | |
CNT (5,5)-und | −4.71 | −0.9 | 1.4365 | – | 1.8538 | 2.9093 | – | ||
GR-und | 1 | −3.93 | −0.97 | 1.4678 | – | 1.8507 | 3.0149 | – | |
2 | −3.57 | −0.82 | 3.1343 3.1465 3.2281 | – | 1.6566 1.6576 1.6421 | 3.5174 | – | ||
B-doped | CNT (3,3)-B | −1.77 | −0.59 | 2.5342 | 1.4481 | 1.7887 | 3.5543 | 2.9702 | |
CNT (5,5)-B | −2.3 | −0.64 | 2.5608 | 1.4759 | 1.8014 | 3.4881 | 2.925 | ||
GR-B | −2.54 | −0.81 | 2.4693 | 1.5179 | 1.8067 | 3.3706 | 3.0236 | ||
N-doped | CNT (3,3)-N | −7.37 | −1.11 | 2.3351 | 1.4807 | 1.8844 | 3.5806 | 2.9706 | |
CNT (5,5)-N | −6.68 | −1.12 | 2.441 | 1.5197 | 1.8917 | 3.3126 | 2.9419 | ||
GR-N | −7.85 | −0.98 | 1.4075 | 2.3792 | 1.861 | 2.9778 | 3.3815 |