Table 3 Adsorption energies of As (III) and DMA adsorbed onto DETA-SBC surface
Pollutant | Bond | Bond distances (Å) | Eads (kJ mol−1) |
|---|---|---|---|
As (III) | N-As (a) | 2.05 | −79.5 |
N-As (b) | 2.13 | −52.4 | |
N- As (c) | 1.82 | −92.9 | |
N-O (d) | 2.32 | −61.5 | |
N-O (e) | 2.13 | −83.6 | |
N-O (f) | 1.96 | −90.7 | |
DMA | N-As (a) | 2.16 | − 74.6 |
N-As (b) | 2.12 | −76.2 | |
N-As (c) | 1.91 | − 94.3 | |
N-O (d) | 2.23 | −53.4 | |
N-O (e) | 2.14 | −75.5 | |
N-O (f) | 1.92 | −98.5 |