Chappell, HF orcid.org/0000-0003-2043-0422, Thom, W, Bowron, DT et al. (3 more authors) (2017) Structure of naturally hydrated ferrihydrite revealed through neutron diffraction and first-principles modeling. Physical Review Materials, 1 (3). 036002. ISSN 2475-9953
Abstract
Ferrihydrite, with a ‘‘two-line’’ x-ray diffraction pattern (2L-Fh), is the most amorphous of the iron oxides and is ubiquitous in both terrestrial and aquatic environments. It also plays a central role in the regulation and metabolism of iron in bacteria, algae, higher plants, and animals, including humans. In this study, we present a single-phase model for ferrihydrite that unifies existing analytical data while adhering to fundamental chemical principles. The primary particle is small (20–50 Å) and has a dynamic and variably hydrated surface, which negates long-range order; collectively, these features have hampered complete characterization and frustrated our understanding of the mineral's reactivity and chemical/biochemical function. Near and intermediate range neutron diffraction (NIMROD) and first-principles density functional theory (DFT) were employed in this study to generate and interpret high-resolution data of naturally hydrated, synthetic 2L-Fh at standard temperature. The structural optimization overcomes transgressions of coordination chemistry inherent within previously proposed structures, to produce a robust and unambiguous single-phase model.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | (c) 2017, American Physical Society. This is an author produced version of a paper published in Physical Review Materials. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Food Science and Nutrition (Leeds) > FSN Colloids and Food Processing (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 12 Sep 2017 14:09 |
Last Modified: | 24 Apr 2019 13:21 |
Status: | Published |
Publisher: | American Physical Society |
Identification Number: | 10.1103/PhysRevMaterials.1.036002 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:121080 |