(130c) Understanding the Onset of Surface Degradation in Layered Li-Battery Cathodes
AIChE Annual Meeting
Monday, November 14, 2022 - 1:12pm to 1:33pm
Here, we apply first-principles atomistic modeling to shed light on surface reactivity using a thermodynamic methodology for the prediction of voltage and temperature-dependent surface electrode reconstructions that we recently developed . We implemented this approach in a computational framework, automating the time-consuming enumeration of surface reconstructions, the construction of symmetric slab models, and the analysis of surface phase diagrams. We determined the self-reduction mechanism of LNOand compared the stable surface reconstructions with those of LCO. The results provide insight into the initial stages of surface degradation in Ni-rich cathodes and lies the foundation for the computational design of cathode materials that are stable against oxygen release.
 X. Li, Q. Wang, H. Guo, N. Artrith, and A. Urban, in revision (2022); preprint: https://doi.org/10.48550/arXiv.2112.04697