Binding energies of different adsorbent-metal ion complexes.
| E (metal ion)/hartree | E (adsorbent)/hartree | E (adsorbent-metal ion complex)/hartree | ΔE/hartree | ΔE/kJ mol−1 | |
|---|---|---|---|---|---|
| −677.5218 (Ca2+) | –SO3− | −934.4345 | −1611.9707 | −0.0144 | −37.8072 |
| –PO3H− | −1541.5626 | −2219.1049 | −0.0205 | −53.8227 | |
| H2PO3− | −643.8381 | −1321.3816 | −0.0217 | −56.9733 | |
| −199.8449 (Mg2+) | –SO3− | −934.4345 | −1134.3397 | −0.0603 | −158.318 |
| –PO3H− | −1541.5626 | −1741.4824 | −0.0749 | −196.65 | |
| H2PO3− | −643.8381 | −843.7563 | −0.0733 | −192.449 | |
| −1263.2078 (Fe3+) | –SO3− | −934.4345 | −2197.6961 | −0.0538 | −141.252 |
| –PO3H− | −1541.5626 | −2804.8583 | −0.0879 | −230.781 | |
| H2PO3− | −643.8381 | −1907.1276 | −0.0817 | −214.503 | |
| −241.4268 (Al3+) | –SO3− | −934.4345 | −1176.2687 | −0.4074 | −1069.63 |
| –PO3H− | −1541.5626 | −1783.4511 | −0.4617 | −1212.19 | |
| H2PO3− | −643.8381 | −885.7099 | −0.4450 | −1168.35 | |