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Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.

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Title: Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
Authors: Nambu, Yusuke1 (AUTHOR) nambu.yusuke.7s@kyoto-u.ac.jp, Kuwabara, Akihide2 (AUTHOR), Kawamata, Masahiro3 (AUTHOR), Mori, Seira4 (AUTHOR), Okazaki, Megumi5 (AUTHOR), Maeda, Kazuhiko6 (AUTHOR)
Source: Dalton Transactions: An International Journal of Inorganic Chemistry. 4/14/2026, Vol. 55 Issue 14, p5780-5787. 8p.
Subjects: Neutron diffraction, Goethite, Ab-initio calculations, Antiferromagnetic materials, Catalysis, Magnetic structure
Abstract: The hydrogen positions and magnetic structure of goethite α-FeOOH, a key component of iron rust, were examined through neutron diffraction. All symmetry-allowed magnetic structures under the space group Pnma with the magnetic wavevector q m = (0, 0, 0) r.l.u. were analysed using irreducible representation and magnetic space group approaches. The magnetic moments aligned along the b-axis form antiferromagnetic spin arrangements, as reproduced by first-principles calculations. Accurately determining the hydrogen positions is crucial for understanding the mechanism of catalytic reduction of CO2 in α-FeOOH. These positions were precisely identified through diffraction and calculations, highlighting the effectiveness of using both methods for undeuterated compounds. [ABSTRACT FROM AUTHOR]
Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques.
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  Data: <searchLink fieldCode="AR" term="%22Nambu%2C+Yusuke%22">Nambu, Yusuke</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> nambu.yusuke.7s@kyoto-u.ac.jp</i><br /><searchLink fieldCode="AR" term="%22Kuwabara%2C+Akihide%22">Kuwabara, Akihide</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kawamata%2C+Masahiro%22">Kawamata, Masahiro</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Mori%2C+Seira%22">Mori, Seira</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Okazaki%2C+Megumi%22">Okazaki, Megumi</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Maeda%2C+Kazuhiko%22">Maeda, Kazuhiko</searchLink><relatesTo>6</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Dalton+Transactions%3A+An+International+Journal+of+Inorganic+Chemistry%22">Dalton Transactions: An International Journal of Inorganic Chemistry</searchLink>. 4/14/2026, Vol. 55 Issue 14, p5780-5787. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Neutron+diffraction%22">Neutron diffraction</searchLink><br /><searchLink fieldCode="DE" term="%22Goethite%22">Goethite</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Antiferromagnetic+materials%22">Antiferromagnetic materials</searchLink><br /><searchLink fieldCode="DE" term="%22Catalysis%22">Catalysis</searchLink><br /><searchLink fieldCode="DE" term="%22Magnetic+structure%22">Magnetic structure</searchLink>
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  Label: Abstract
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  Data: The hydrogen positions and magnetic structure of goethite α-FeOOH, a key component of iron rust, were examined through neutron diffraction. All symmetry-allowed magnetic structures under the space group Pnma with the magnetic wavevector q m = (0, 0, 0) r.l.u. were analysed using irreducible representation and magnetic space group approaches. The magnetic moments aligned along the b-axis form antiferromagnetic spin arrangements, as reproduced by first-principles calculations. Accurately determining the hydrogen positions is crucial for understanding the mechanism of catalytic reduction of CO2 in α-FeOOH. These positions were precisely identified through diffraction and calculations, highlighting the effectiveness of using both methods for undeuterated compounds. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of Dalton Transactions: An International Journal of Inorganic Chemistry is the property of Royal Society of Chemistry and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1039/d5dt00217f
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        Text: English
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        Type: general
      – SubjectFull: Goethite
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      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Antiferromagnetic materials
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      – SubjectFull: Magnetic structure
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              Text: 4/14/2026
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              Y: 2026
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