Mechanism of hydrogen storage on Fe3B

Zhao Ding, Hao Li, Ge Yan, Weijie Yang, Zhengyang Gao, Wenhui Ma, Leon Shaw

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


Recent experimental finding has indicated that Fe3B has the capacity to uptake and release hydrogen. However, the mechanism has not been clarified. Here, for the first time, the characteristics were investigated through the electronic structures and energies of H2 molecules adsorbed on Fe3B using density functional theory calculations. Most importantly, this work provides a guideline for experimental investigation of wide-source and low-cost Fe-based hydrogen storage materials. This journal is

Original languageEnglish
Pages (from-to)14235-14238
Number of pages4
JournalChemical Communications
Issue number91
Publication statusPublished - 2020 Nov 25
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry


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