Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO2
Abstract Doping is a cornerstone of optimizing cathode active materials, yet how dopants
 integrate into the lattice and affect structural stability remains a highly debated topic.
 In this study, we investigated the doping of Lithium Nickel Oxide (LNO) using Monte
 Carlo simulations based on a cluster expansion framework. Focusing on Ta5+, Nb5+,
 W6+, and Mo6+ dopants, our simulations incorporated Coulombic interactions and
 temperature-dependent sampling to analyze dopant distribution across various temperatures. 
Our analysis revealed distinct clustering trends among the dopants (Ta >
 Nb > W> Mo), which correlate with their oxygen bond dissociation energies, providing insights into dopant incorporation mechanisms and their impact on structural stability.
Authors
- Andreas Heuer (ORCID: https://orcid.org/0000-0003-2592-0287)
- Diddo Diddens (ORCID: https://orcid.org/0000-0002-2137-1332)
- Peter Broqvist (ORCID: https://orcid.org/0000-0002-9842-4332)
- Frederike Monsees (ORCID: https://orcid.org/0009-0008-2157-2020)
Institutions
- Uppsala University (SE)
- Forschungszentrum Jülich (DE)
- University of Münster (DE)
- FH Münster University of Applied Sciences (DE)
Publication Details
- Journal
- Journal of The Electrochemical Society
- Published
- 2025-05-02
- DOI
- https://doi.org/10.1149/1945-7111/add386
- Primary Topic
- Interconnection Networks and Systems
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Uppsala Universitet