Using local softness to reveal oxygen participation in redox processes in cathode materials
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Summary
It is shown that the chemical local softness s(r) is a quantity able to capture the same effects as the standard analysis based on the projected density of states and allows a quantitative comparative analysis between different materials.
- Type
- article
- Published
- 2018-08-09
- Cited by
- 7
- References
- 50
- OpenAlex
- https://openalex.org/W30094636
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:51956538
Keywords
Statutory law, Work (physics), Public relations, Listing (finance), Sample (material)
References
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- From ultrasoft pseudopotentials to the projector augmented-wave method
- Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
- Demonstrating oxygen loss and associated structural reorganization in the lithium battery cathode Li[Ni0.2Li0.2Mn0.6]O2.
- Atoms in molecules : a quantum theory
- ELECTRONIC AND NUCLEAR CHEMICAL REACTIVITY
- Structural changes and electrochemical properties of Li2Cu1 − xMxO2 for lithium secondary batteries
- Theory of adsorption of atoms and molecules on Si(111)-(7 × 7)
- Structural originations of irreversible capacity loss from highly lithiated copper oxides
- Understanding the roles of anionic redox and oxygen release during electrochemical cycling of lithium-rich layered Li4FeSbO6.
- VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
- Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.
- Preparation and electrochemical properties of a Li2CuO2-Li2NiO2 solid solution as a lithium-intercalation electrode
- Thermal runaway caused fire and explosion of lithium ion battery
Cited by
- High voltage – Improved reversible capacity in Ni+2/+3 modified copper-based cathodes for lithium ion batteries
- Modeling the Antileukemia Activity of Ellipticine-Related Compounds: QSAR and Molecular Docking Study
- The Intriguing Nature of Fluorine Doping on Li2CuO2 and the Reasons Behind the Inhibition of Oxygen Evolution
- Unraveling the effects on lithium-ion cathode performance by cation doping M-Li2CuO2 solid solution samples (M = Mn, Fe and Ni).
- Experimental and Quantum Chemical Studies of Synergistic Enhancement of the Corrosion Inhibition Efficiency of Ethanol Extract of Carica papaya peel for Aluminum in Solution of HCl
- The Use of Grand Canonical Density Functional Theory Global and Local Reactivity Parameters to Study Electrochemical Processes in Energy Storage Materials
- The influence of Mn-ion doping on electrochemical properties of Li2Cu(1-2x) MnxO2 (x = 0–0.1)
- Are We Ready to Go Live with Our Team Projects?
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