Rethinking Oxygen Redox: Does Oxygen Dimerization Occur without Oxidation in Li2NiO3?

MJW Ogley, AS Menon, BJ Johnston… - ACS Energy …, 2024 - ACS Publications
In layered lithium transition metal oxide cathodes, high-voltage operation is accompanied by
the formation of oxygen dimers, which are widely used as an indicator of oxygen-redox …

Identifying Split Vacancies with Foundation Models and Electrostatics

SR Kavanagh - arxiv preprint arxiv:2412.19330, 2024 - arxiv.org
Point defects are ubiquitous in solid-state compounds, dictating many functional properties
such as conductivity, catalytic activity and carrier recombination. Over the past decade, the …

Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics

SR Kavanagh, RS Nielsen, JL Hansen, RS Davidsen… - 2024 - chemrxiv.org
Selenium has reemerged as a promising absorber material for tandem and indoor
photovoltaic (PV) devices due to its elemental simplicity, unique structural features, and wide …

Thermodynamically Favoured Bulk O2 Formation on Charging in LiCoO2 and LiNiO2 Cathode Materials

K McColl, AD Poletayev, MS Islam, BJ Morgan - 2024 - chemrxiv.org
The formation of O2 molecules within the bulk of LiCoO2 and LiNiO2 cathode materials
during charging has been reported experimentally, but the validity and significance of these …