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The calcite (104) surface - electrolyte structure: A 3D comparison of surface x-ray diffraction and simulations

DOI: 10.1021/acs.jpcc.0c04094 DOI Help

Authors: Sander J. T. Brugman (Radboud University) , Paolo Raiteri (Curtin University) , Paolo Accordini (Radboud University) , Frank Megens (Radboud University) , Julian D Gale (Curtin University) , Elias Vlieg (Radboud University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C

State: Published (Approved)
Published: July 2020
Diamond Proposal Number(s): 18591

Abstract: Adsorption and incorporation of ions is known to influence the morphology and growth of calcite. Using surface X-ray diffraction, the interfacial structure of calcite in contact with CaCO3, MgCl2, CaCl2 and BaCl2 solutions was determined. All of these conditions yield a comparable interfacial structure, meaning that there is no significant ion adsorption on the terraces under the investigated conditions. This allows for the first time a thorough comparison in all three dimensions with state-of-the-art computer simulations, involving molecular dynamics based on both DFT and two different force field models. Additionally, the simulated structures are used to calculate the corresponding structure factors, which in turn are compared to those obtained from experiment, thereby avoiding the need for fitting or subjective interpretation. In general, there is a good agreement between experiment and the simulations, though there are some small discrepancies in the atomic positions, which lead to an inadequate fit of certain features characteristic of the structure of water at the interface. Of the three simulation methods examined, the DFT results were found to agree best with the experimental structure.

Subject Areas: Chemistry, Earth Science


Instruments: I07-Surface & interface diffraction