ISIS Neutron and Muon Source Data Journal

Investigating the Local Structure of Deuterium-exchanged LiNiO2 to Study Degradation in Li-ion Batteries

Abstract: Li-ion batteries are becoming an ever more important technology in modern society and crucial in the widespread adoption of renewal energy, with a drive for electrode materials offering greater energy density and prolonged lifetime. Increasing the nickel-content of the commercially relevant cathode material lithium nickel manganese cobalt oxide (NMC) offers higher practical gravimetric capacity and operating voltages, culminating in lithium nickel oxide, LiNiO2 (LNO), the end member of the family. However, its successful application is challenged by the tendency to form unwanted surface species which are detrimental to electrode manufacturing, cell performance, and battery safety. They are therefore typically washed with water or alcohols, but this washing is accompanied by an unwanted lithium/proton cation exchange, yielding a partially protonated LNO (HxLi1-xNiO2). This decreases the lithium inventory, and results in resistance build-up deteriorating the cycle life. It is therefore critical to determine the location, the local environment, and the mobility of protons within the layered structure in order to develop strategies to mitigate the cathode degradation, maximise energy density, and extend lifetime. This study aims to identify the characteristic hydrogen sites by comparing a series of samples exhibiting bulk Li+/H+ exchange up to ~50%.

Principal Investigator: Mr George Phillips
Experimenter: Ms Guadalupe Peñaranda
Experimenter: Miss Cara Day
Experimenter: Professor Clare Grey
Local Contact: Dr Gabriel Perez
Experimenter: Dr Stefan Oswald

DOI: 10.5286/ISIS.E.RB2610326

ISIS Experiment Number: RB2610326

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Mr George Phillips et al; (2026): Investigating the Local Structure of Deuterium-exchanged LiNiO2 to Study Degradation in Li-ion Batteries, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2610326

Data is released under the CC-BY-4.0 license.