Table 4.
Bader charge qx(x = NO, NO2-t1, NO2-t2, NO2-b1, NO2-b2, and NH3) for NCCs on M-HKUST-1 (The charges are shown for the entire NCCs molecule).
| Metal | qNO | qNO2-t1 | qNO2-t2 | qNO2-b1 | qNO2-b2 | qNH3 |
|---|---|---|---|---|---|---|
| Be | 0.01 | 0.00 | −0.20 | -- | -- | 0.11 |
| Fe | −0.10 | −0.45 | −0.55 | -- | -- | 0.19 |
| Ni | −0.15 | −0.26 | −0.38 | -- | -- | 0.17 |
| Cr | −0.28 | -- | −0.27 | -- | −0.40 | 0.08 |
| Co | −0.19 | −0.37 | −0.45 | -- | -- | 0.19 |
| Cu | 0.04 | −0.17 | −0.09 | -- | -- | 0.11 |
| V | −0.45 | −0.49 | −0.58 | -- | −0.53 | 0.14 |
| Zn | 0.04 | −0.05 | −0.15 | -- | -- | 0.18 |
| Mo | −0.19 | −0.42 | −0.44 | -- | -- | 0.03 |
| Mn | −0.33 | −0.51 | −0.57 | -- | -- | 0.13 |
| W | −0.19 | −0.56 | −0.60 | -- | -- | 0.04 |
| Sn | −0.01 | −0.08 | −0.01 | −0.29 | -- | 0.00 |
| Ti | −0.65 | -- | -- | −0.72 | −0.72 | 0.07 |
| Cd | −0.01 | −0.10 | −0.07 | -- | -- | 0.16 |
| Mg | −0.04 | −0.32 | −0.16 | -- | -- | 0.06 |
| Sc | −0.65 | -- | −0.75 | −0.77 | −0.73 | 0.08 |
| Ca | −0.09 | -- | −0.31 | −0.44 | -- | 0.06 |
| Sr | −0.19 | -- | −0.48 | −0.57 | -- | 0.04 |
| Ba | −0.22 | −0.52 | −0.52 | −0.57 | -- | 0.02 |