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. |
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| 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] |
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| Database: | Engineering Source |
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