Work

Size Does Not Matter, Attraction Does: A Computational Study of Doped LiNiO2

Year: 2025

Type: article

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.

Source: Journal of The Electrochemical Society

DOI: 10.1149/1945-7111/add386

Authors: Frederike Monsees, Peter Broqvist, Diddo Diddens, Andreas Heuer

Institutions: University of Münster, Uppsala University, Forschungszentrum Jülich

Language: English

Topic: Advancements in Battery Materials

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $1,950

Funder: Uppsala Universitet