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Theoretical Exploration of Various Lithium Peroxide Crystal Structures in a Li-Air Battery

We describe a series of metastable Li2O2 crystal structures involving different orientations and displacements of the O22− peroxy ions based on the known Li2O2 crystal structure. Within the vicinity of the chemical potential ΔG ~ 0.20 eV/Li from the thermodynamic ground state of the Li2O2 crystal st...

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Principais autores: Kah Chun Lau, Dantong Qiu, Xiangyi Luo, Jeffrey Greeley, Larry A. Curtiss, Jun Lu, Khalil Amine
Format: Artigo
Sprog:Inglês
Udgivet: MDPI AG 2015-01-01
Serier:Energies
Fag:
Li-air battery
lithium peroxide
crystal structure
DFT calculation
Online adgang:http://www.mdpi.com/1996-1073/8/1/529
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