An SN2 reaction mechanism for hydrolysis of siloxane linkages and the implications for dissolution of quartz
Density functional theory calculations were performed on an extended silicate molecular cluster to test the hypothesis that inclusion of Cl<sup>-</sup> to charge-balance protonation of bridging O atoms in siloxane bridges, and H<sub>2</sub>O attack via an S<sub>N</sub>2 mechanism, could explain the observed activation energy of quartz dissolution under acidic conditions. The results are consistent with this hypothesis and help explain the observed solution pH and salt-dependence of quartz dissolution rates.
Authors
- Heath D. Watts (ORCID: https://orcid.org/0000-0001-6993-5398)
- James D. Kubicki (ORCID: https://orcid.org/0000-0002-9277-9044)
Institutions
- The University of Texas at El Paso (US)
Publication Details
- Journal
- Scientific Reports
- Published
- 2025-11-27
- DOI
- https://doi.org/10.1038/s41598-025-26643-4
- Citations
- 1
- Primary Topic
- CO2 Sequestration and Geologic Interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.80
Funders
- U.S. Department of Energy
- National Energy Research Scientific Computing Center
- Office of Science
- University of Texas at El Paso