Operando Raman and DFT Analysis of (De)lithiation in Fast-Charging, Shear-Phase H-Nb2O5

Tongtong Li, Shengchi Huang, Nicholas Kane, Jeng Han Wang*, Zheyu Luo, Weilin Zhang, Gyutae Nam, Bote Zhao, Yabing Qi*, Meilin Liu*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Niobium-based compounds with Wadsley-Roth crystallographic shear structures show promise as fast lithium storage materials in micrometer sizes without the need for nanostructure engineering. However, the lithium storage mechanism underlying their unique electrochemical properties has yet to be understood. Herein, we characterized the evolution of vibration bands in operando Raman spectra of the representative shear phase, H-Nb2O5, during lithiation in order to correlate the lithiation-induced structural variations of H-Nb2O5 with the electrochemical properties. Complemented by DFT calculations, the lithium storage mechanism was unraveled, including the preference for adsorption sites, the resultant electronic structure, and specific pathways for lithium transport. This work provides insight into the lithium storage mechanism in shear structure Nb2O5, which is believed to be useful for knowledge-based design of niobium-based compounds as high-rate lithium storage materials.

Original languageEnglish
Pages (from-to)3131-3140
Number of pages10
JournalACS Energy Letters
Issue number7
Publication statusPublished - 2023 Jul 14

ASJC Scopus subject areas

  • Chemistry (miscellaneous)
  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Energy Engineering and Power Technology
  • Materials Chemistry


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