Molecular statics calculations on gas-phase and solvated clusters and on gas-phase and solvated slabs representing aqueous species and surfaces were applied to investigate acid/base reactions on silica surfaces. Our gas-phase approach, which was previously applied to goethite, predicts a surface pKaof 8.5 for the reaction >SiOH ? >SiO-+ H+which is in good agreement with estimates based on potentiometric titration.
Revised: January 14, 2020 |
Published: February 1, 1998
Citation
Rustad J.R., A.R. Felmy, E. Wasserman, E. Wasserman, and C.C. Wilke. 1998.Molecular Dynamics Study of Proton Binding to Silica Surfaces.Journal of Colloid and Interface Science 198, no. 1:119-129.PNNL-SA-29338.doi:10.1006/jcis.1997.5195