Neutron diffraction probing hydrogen in monoclinic H2VOPO4

Yan Chen, Krystal Lee, Ke An, Dunji Yu, Hui Zhou, M. Stanley Whittingham

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

Light hydrogen atoms are resolvable with neutrons; however, the massive incoherent background inhibits the diffraction quality. To improve the signal, isotope treatment by deuteration becomes a prerequisite for a successful crystallographic understanding of hydrogen-containing materials by neutron diffraction. Thanks to the low-background and high-resolution time-of-flight neutron diffractometer, this work demonstrates a direct and successful measurement of high-quality neutron diffraction patterns of H2VOPO4 powders, a precursor of a high-capacity alkali-ion battery cathode. The Rietveld refinement identifies the hydrogen coordinates, occupancy, and thermal parameters in the H2VOPO4 lattice. The result highlights the unique capability of neutron diffraction for the structure characterization of hydrogen-containing materials, potentially without requiring costly and possibly artifact-inducing deuteration for neutron diffraction.

Original languageEnglish
Article number134661
JournalMaterials Letters
Volume348
DOIs
StatePublished - Oct 1 2023

Funding

This research used resources at the Spallation Neutron Source (SNS), a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. This work was also supported by LG Energy Solutions under award number 92617.

Keywords

  • Crystalline powders
  • Energy conversion
  • Energy storage
  • High resolution
  • Hydrogen-containing material
  • Neutron diffraction

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