Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface

Yang, Peng; Yuan, Ke; Khanal, Rabi; Irle, Stephan; Anovitz, Lawrence M.; Fenter, Paul; Stack, Andrew G.; Lee, Sang Soo

doi:10.1021/acs.jpcc.4c03910

Variation in Cation Adsorption Mechanism Controlled by Chemical and Structural Heterogeneities at the Quartz (101)–Water Interface

Journal Article · Tue Oct 01 00:00:00 EDT 2024 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.4c03910· OSTI ID:2477509

^[1]; ^[2]; Khanal, Rabi ^[2]; ^[2]; ^[2]; ^[1]; ^[2]; ^[1]

Argonne National Laboratory (ANL), Argonne, IL (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Mineral–water interfacial reactions are central to chemical processes that control the fate of nutrients and contaminants in natural environments. Mineral surfaces commonly have complex structures and compositions whose impact on interfacial reactivity is poorly understood. Here, in this work, we investigated the effects of surface heterogeneities on Rb⁺ sorption at the quartz (101)–10 mM RbCl solution interface at pH 9.8 using in situ high-resolution X-ray reflectivity. Two surface locales (i.e., Spots A and B) having distinct interfacial structures were chosen: Spot A was characterized by its low defect density (≤20% topmost Si vacancies) and Rb⁺ adsorption occurred predominantly as an inner-sphere complex. In comparison, Spot B had a higher defect density (~50% vacancies) and was covered with poorly crystalline SiO₂. A substantially larger Rb⁺ uptake (i.e., 7-times higher coverage) was observed on this defective surface where Rb⁺ incorporated in the vacancy sites (confirmed by density functional tight binding-based molecular dynamics simulations) or adsorbed directly on the disordered film. These results provide a direct quantification of how surface heterogeneity influences the geochemical behavior of mineral–water interfaces, in particular highlighting the important role of chemical and structural defects on the sorbate speciation and coverage at silicate mineral surfaces.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357; AC05-00OR22725

OSTI ID:: 2477509

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 41 Vol. 128; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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