Incorporation of Alkali Ions into Hydrated Copper Hexacyanoferrate by Density Functional Theory Calculations
Document Type
Article
Abstract
Copper hexacyanoferrate (Cu-HCF) has been shown to be a good candidate for selectively sequestrating radioactive Cs. Cu-HCF is usually hydrated with water molecules. The water molecules that are typically incorporated into the framework can be categorized as coordinated water molecules, which bond to a specific atom, and zeolitic water molecules which, while penetrating the framework structure, are not chemically bonded to it. Here, we use density functional theory calculations to probe the distribution of water in hydrated Cu-HCF, the thermodynamics of the incorporation of alkali ions, and the exchange of Na+ and K+ ions by Cs+ ions. We find that the largest number of water molecules that can be incorporated into a unit cell of Cu-HCF is 16 with the balance between coordinated and zeolitic water molecules depending on the number of water molecules in the Cu-HCF framework. We also find that hydration enhances incorporation of alkali ions compared to nonhydrated Cu-HCF.
Digital Object Identifier (DOI)
Publication Info
Published in Chemistry of Materials, Volume 36, Issue 14, 2024, pages 6731-6739.
Rights
© 2024 American Chemical Society
APA Citation
Ta, Quemerais, & Phillpot (2024). Incorporation of Alkali Ions Into Hydrated Copper Hexacyanoferrate by Density Functional Theory Calculations. Chemistry of Materials, 36(14), 6731–6739. https://doi.org/10.1021/acs.chemmater.4c00282