Modeling an S <sub>N</sub> 2 Reaction Mechanism for Hydrolysis of Siloxane Linkages with Density Functional Theory under Basic Conditions and Implications for Dissolution of Quartz
An extended silicate molecular cluster was used to perform density functional theory calculations to determine if an SN2 mechanism, where OH– attacks a Q1 Si coupled with Na+ charge balancing an adjacent siloxane bridging O atom, could explain the observed energy of activation of quartz dissolution under basic conditions.
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)
- Environmental Earth Sciences (AU)
Publication Details
- Journal
- ACS Earth and Space Chemistry
- Published
- 2026-04-27
- DOI
- https://doi.org/10.1021/acsearthspacechem.5c00356
- Primary Topic
- CO2 Sequestration and Geologic Interactions
- Type
- article
- Field-Weighted Citation Impact
- 0.00