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PreprintCC BYChemRxiv

Elucidating thermodynamic infeasibility of the (de)-lithiation process in 5V-class LiNi0.5Ge1.5O4 solid electrolyte

  • Mayank Sharma1,2
  • Vinay Mirzapure3,4,5
  • Rajesh C. Bhatt3,4,5
  • Manjusha Shelke3,4,5
  • Swapan K. Pati1,2
  • Mayank SHARMA
5 affiliations
  1. 1Theoretical Sciences Unit
  2. 2JNCASR
  3. 3Physical and Materials Chemistry Division
  4. 4CSIR-NCL
  5. 5Academy of Scientific and Innovative Research (AcSIR
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Abstract

LiNi0.5Ge1.5O4 (LNGO), a Ge-substituted analogue of high-voltage cobalt-free LiNi0.5Mn1.5O4 (LNMO) spinel cathode, has previously been reported to show electrochemical inertness up to 5V vs. Li+/Li. However, thermodynamic and electronic origins of this inert behaviour have remained unexplored. Herein, we investigated the redox mechanism and thermodynamic driving force governing the (de)intercalation behaviour of LNGO using first-principles density functional theory (DFT+U) and verified using experimental findings. Convex hull analysis over the compositional range (0

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Cite

BibTeXRIS
BibTeX
@misc{sharma2026elucidating,
  title = {{Elucidating thermodynamic infeasibility of the (de)-lithiation process in 5V-class LiNi0.5Ge1.5O4 solid electrolyte}},
  author = {Mayank Sharma and Vinay Mirzapure and Rajesh C. Bhatt and Manjusha Shelke and Swapan K. Pati and Mayank SHARMA},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15011013/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011013/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Elucidating thermodynamic infeasibility of the (de)-lithiation process in 5V-class LiNi0.5Ge1.5O4 solid electrolyte
AU  - Mayank Sharma
AU  - Vinay Mirzapure
AU  - Rajesh C. Bhatt
AU  - Manjusha Shelke
AU  - Swapan K. Pati
AU  - Mayank SHARMA
PY  - 2026
DA  - 2026/10/25
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011013/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011013/v1
AB  - LiNi0.5Ge1.5O4 (LNGO), a Ge-substituted analogue of high-voltage cobalt-free LiNi0.5Mn1.5O4 (LNMO) spinel cathode, has previously been reported to show electrochemical inertness up to 5V vs. Li+/Li. However, thermodynamic and electronic origins of this inert behaviour have remained unexplored. Herein, we investigated the redox mechanism and thermodynamic driving force governing the (de)intercalation behaviour of LNGO using first-principles density functional theory (DFT+U) and verified using experimental findings. Convex hull analysis over the compositional range (0
ER  -