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Multi-site surface complexation modelling of Se(IV) sorption on biotite
Univ Helsinki, Dept Chem Radiochem, POB 55, FI-00014 Helsinki, Finland..
Univ Helsinki, Dept Chem Radiochem, POB 55, FI-00014 Helsinki, Finland..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemical Engineering.ORCID iD: 0000-0001-6801-9208
Univ Helsinki, Dept Chem Radiochem, POB 55, FI-00014 Helsinki, Finland..ORCID iD: 0000-0001-9184-0723
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2020 (English)In: Chemical Geology, ISSN 0009-2541, E-ISSN 1872-6836, Vol. 533, article id UNSP 119433Article in journal (Refereed) Published
Abstract [en]

A surface complexation model of Se(IV) sorption on biotite with one type of strong sorption sites and two types of weak sorption sites were developed based on experimental data obtained from titration, sorption edge and sorption isotherm experiments. Titration data was collected using a batch-wise manner together with back-titration to calibrate the effect of mineral dissolution in 0.01 M KClO4 background electrolytes from pH 3 to 11 in an inert atmosphere glovebox. Further calibrations of the titration curve include proton exchange and cation exchange in which the calculations of cation occupancies on biotite surfaces were taken into account. The sorption edge measurements were determined by measuring the sorption of 10(-9) M total Se with a radioactive Se-75 tracer on converted biotite in 0.01 M KClO4 solution from pH 3 to 11. Se sorption was observed to be strongly dependent on pH. Surface complexation modelling was performed by deriving a set of optimized parameters that can fit titration, sorption edge and sorption isotherm (at pH similar to 7.7) experimental data. A CASTEP code implemented into Materials Studio was used to calculate the site densities and site types on the biotite surfaces. Weak sorption sites with site densities of 3.2 sites/nm(2) and 1.4 sites/nm(2) were derived from the codes and used in the sorption model. A computer code that coupled PHREEQC with Python was developed for the fitting and optimizing processes. The model was validated by sorption data at pH similar to 9.5. The results show that the model can provide quantitative predicts of Se(IV) sorption in groundwater conditions of a deep geological repository and help improve the performance assessments by giving more convincing estimates of the release of radionuclides towards aquifers and biosphere.

Place, publisher, year, edition, pages
ELSEVIER , 2020. Vol. 533, article id UNSP 119433
Keywords [en]
Se(IV), Sorption, Biotite, Surface complexation modelling, Titration
National Category
Earth and Related Environmental Sciences
Identifiers
URN: urn:nbn:se:kth:diva-269465DOI: 10.1016/j.chemgeo.2019.119433ISI: 000513871400019Scopus ID: 2-s2.0-85076530994OAI: oai:DiVA.org:kth-269465DiVA, id: diva2:1413340
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QC 20200310

Available from: 2020-03-10 Created: 2020-03-10 Last updated: 2020-03-10Bibliographically approved

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Liu, Longcheng

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