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Journal: ACS Applied Materials & Interfaces
Article Title: Probing Surface Degradation Pathways of Charged Nickel-Oxide Cathode Materials Using Machine-Learning Interatomic Potentials
doi: 10.1021/acsami.5c11818
Figure Lengend Snippet: (a) Surface energies for different facets of NiO 2 calculated using metaGGA DFT (blue) and the CHGNet MLIP fine-tuned to the same level of theory (red). The arrow indicates the reduction in surface energy for a (012) facet shown in (b) upon reconstruction to the (001)-like termination shown in (c) together with the evolution of molecular O 2 . Gray and red are Ni–O polyhedra and oxygen ions, respectively. Arrows in (b) indicate the movement of the surface Ni to sites in the Li-layer to form the structure presented in (c).
Article Snippet: ML
Techniques: