Molecular modeling of several phosphonates onto the stepped calcite (011) surface

► We model the interactions of H2O and phosphonates on the calcite (011) surface. ► The results suggest that the step edge and the corner are optimal binding sites. ► Binding energy is exothermic and the effect is DTPMP > HDTMP > EDTMP > ATMP. ► The results indicate the importance of phosphonate groups.