Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi1/3Co1/3Mn1/3O2: First-Principles Calculations
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DOI: 10.1021/acsomega.2c00375
Abstract: Charge compensation mechanisms in the delithiation processes of LiNi1/3Co1/3Mn1/3O2 (NCM111) are compared in detail by the first-principles calculations with GGA and GGA+U methods under different U values reported in the literature. The calculations suggested that… read more here.
Keywords: charge compensation; compensation mechanisms; oxygen vacancy; compensation ... See more keywords
Demystifying charge-compensation mechanisms and oxygen dimerization in Li-rich Li2NiO3 cathodes
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DOI: 10.1039/d5ta03794h
Abstract: Li-rich cathodes are gaining popularity for Li-ion batteries due to their higher capacity compared to standard layered cathodes. Here we elucidate the complex redox and O dimerization mechanisms using advanced materials theory. read more here.
Keywords: compensation mechanisms; charge compensation; mechanisms oxygen; demystifying charge ... See more keywords
Polarity compensation mechanisms on the perovskite surface KTaO3(001)
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DOI: 10.1126/science.aar2287
Abstract: Compensating a polar surface An ionic crystal surface can be electrostatically unstable, and the surface must reconstruct in some way to avoid this “polar catastrophe.” Setvin et al. used scanning probe microscopies and density functional… read more here.
Keywords: compensation mechanisms; ktao3 001; surface; polar surface ... See more keywords