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Neutron Diffraction and EXAFS Studies of K2x/3Cu[Fe(CN)(6)](2/3)center dot nH(2)O
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Number of Authors: 4
2017 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 17, no 3, 1285-1292 p.Article in journal (Refereed) Published
Abstract [en]

The crystal structure of copper hexacyanoferrate (CuHCF), K2x/3Cu[Fe-(CN)(6)](2/3)center dot nH(2)O, with nominal compositions x = 0.0 and x = 1.0 was studied by neutron powder diffraction (NPD) and extended X-ray absorption fine structure (EXAFS) spectroscopy. The compound crystallizes in space group Fm (3) over barm, with a = 10.1036(11) angstrom and a = 10.0588(5) angstrom for x = 0.0 and x = 1.0, respectively. Difference Fourier maps for x = 0.0 show that the coordinated water molecules are positioned at a site 1921 close to vacant N positions in the -Fe-C-N-Cu- framework, while additional zeolitic water molecules are distributed over three sites (8c, 32f, and 48g) in the -Fe-C-N-Cu- framework cavities. The refined water content for x = 0.0 is 16.8(8) per unit cell, in agreement with the ideal 16 (n = 4). For x = 1.0, the refinement suggests that 2.6 K atoms per unit cell (x = 0.98) are distributed only over the sites 8c and 32f in the cavities, and 13.9(7) water per unit cell are distributed over all the four positions. The EXAFS data for Fe, Cu, and K K-edges are in agreement with the NPD data, supporting a structure model with a linear -Fe-C-N-Cu- framework and K+ ions in the cavities.

Place, publisher, year, edition, pages
2017. Vol. 17, no 3, 1285-1292 p.
National Category
Chemical Sciences
Research subject
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-142700DOI: 10.1021/acs.cgd.6b01684ISI: 000395493900042OAI: oai:DiVA.org:su-142700DiVA: diva2:1093721
Available from: 2017-05-08 Created: 2017-05-08 Last updated: 2017-08-29Bibliographically approved
In thesis
1. Prussian blue analogue copper hexacyanoferrate: Synthesis, structure characterization and its applications as battery electrode and CO2 adsorbent
Open this publication in new window or tab >>Prussian blue analogue copper hexacyanoferrate: Synthesis, structure characterization and its applications as battery electrode and CO2 adsorbent
2017 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Prussian blue (PB) and Prussian blue analogues (PBAs) are compounds with potential applications in a large variety of fields such as gas storage, poison antidotes, electrochromism, electrochemistry and molecular magnets. The compounds are easy to synthesize, cheap, environmentally friendly and have been pursued for both fundamental research and industrial purposes. Despite the multifunctionality of PB and PBAs, they have complicated compositions, which are largely dependent on the synthesis methods and storage conditions. Thus, performing investigations on such compounds with defined composition, stoichiometry and crystal structure is essential.

This thesis has focused on synthesis and detailed structure characterization of copper hexacyanoferrate (CuHCF) via X-ray powder diffraction (XRPD), neutron powder diffraction (NPD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), inductively coupled plasma-optical emission spectroscopy (ICP-OES), scanning electron microscopy-energy dispersive spectroscopy (SEM-EDS), Mössbauer spectroscopy, extended X-ray absorption fine structure (EXAFS), infrared (IR) and Raman techniques. In addition, kinetics of thermal dehydration process, CO2 adsorption and CO2 adsorption kinetics were investigated. Moreover, in operando synchrotron X-ray diffraction experiments were performed to gain insight into the structure-electrochemistry relationships in an aqueous CuHCF/Zn battery during operation.

Place, publisher, year, edition, pages
Stockholm: Materials and Environmental Chemistry, Stockholm University, 2017
Keyword
copper hexacyanoferrate, synthesis, structure refinement, thermal dehydration, CO2 adsorption, kinetic analysis, in operando synchrotron X-ray diffraction
National Category
Inorganic Chemistry
Research subject
Inorganic Chemistry
Identifiers
urn:nbn:se:su:diva-146335 (URN)978-91-7649-940-5 (ISBN)978-91-7649-941-2 (ISBN)
Public defence
2017-10-13, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius Väg 16 B, Stockholm, 10:00 (English)
Opponent
Supervisors
Funder
Swedish Research Council, 2011:6512
Note

At the time of the doctoral defense, the following papers were unpublished and had a status as follows: Paper 4: Manuscript. Paper 5: Manuscript.

Available from: 2017-09-18 Created: 2017-08-29 Last updated: 2017-09-14Bibliographically approved

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