Adsorption and substitution effects of Mg on the growth of calcium sulfate hemihydrate: An ab initio DFT study

- Adsorption/substitution of Mg on CaSO4·0.5H2O was studied theoretically.
- The (2 0 0)1 plane shows significant interaction with Mg than the other planes.
- Weak adsorption of Ca on Mg-doped (2 0 0)1 plane and strong on (0 0 2) plane.
- Mg2+ is proved to be the best additive compared with other metal ions.