Role of Wadsley Defects and Cation Disorder to Enhance MoNb₁₂O₃₃ Diffusion

Author(s)

• Cj Sturgill
• Manish Kumar, University of South CarolinaFollow
• Nima Karimitari, University of South CarolinaFollow
• Iva Millisavljevic
• Coby S. Collins
• Aaron Hegler
• Hsin-Yun Joy Chao
• Santosh Kiran Balijepalli
• Scott T. Misture
• Christopher Sutton, University of South CarolinaFollow
• Morgan Stefik, University of South CarolinaFollow

Document Type

Article

Abstract

Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often contain multiple types of defects. In particular, both Wadsley defects (variable block size) and transition metal disorder have the potential to modify transport rates, however the corresponding effects are not well understood mechanistically. Here, MoNb12O33 (MNO) was calcined at two different temperatures to compare a defect-rich condition (MNO-800) with a proximal order-rich condition (MNO-900) as assessed through XRD, XANES, EXAFS, and STEM characterizations. Galvanostatically cycled lithium half cells of MNO-800 exhibited additional capacity (307 mAhg−1 at 0.1C, 4.66% higher) and improved high-rate capacity of 200 mAhg−1 at 10C. ICI-based overpotential analysis identified solid state diffusion as the dominant rate limiting process where MNO-800 correspondingly exhibited ∼3X faster capacity-weighted diffusivity. A machine-learning interatomic potential was trained to density functional theory and then applied with molecular dynamics (MLIP-MD) to examine the possible roles of Wadsley defects and transition metal disorder. For both defect-types, Li was found to populate and activate fast diffusion paths from window sites at lower extents of lithiation as compared to the order-rich model.

Digital Object Identifier (DOI)

https://doi.org/10.1002/aenm.202506454

Publication Info

Published in Advanced Energy Materials, Volume 16, Issue 12, 2026, pages e06454-.

Rights

© 2026 The Author(s). Advanced Energy Materials published by Wiley-VCH GmbH

This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.

APA Citation

Sturgill, C., Kumar, M., Karimitari, N., Milisavljevic, I., Collins, C. S., Hegler, A., Chao, H. J., Balijepalli, S. K., Misture, S. T., Sutton, C., & Stefik, M. (2026). Role of Wadsley Defects and Cation Disorder to Enhance MoNb ₁₂ O ₃₃ Diffusion. Advanced Energy Materials, 16(12). https://doi.org/10.1002/aenm.202506454