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Robust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode

TitleRobust diamond-like Fe-Si network in the zero-strain NaxFeSiO4 cathode
Publication TypeJournal Article
Year of Publication2016
AuthorsYe, Z, Zhao, X, Li, SD, Wu, SQ, Wu, P, Nguyen, MC, Guo, JH, Mi, JX, Gong, ZL, Zhu, ZZ, Yang, Y, Wang, CZ, Ho, KM
JournalElectrochimica Acta
Date Published09
Type of ArticleArticle; Proceedings Paper
ISBN Number0013-4686
Accession NumberWOS:000382250200105
Keywordsbattery, cathode, electrochemical performance, Electrochemistry, First-principles calculations, insights, ion batteries, li2fesio4, li2mnsio4, lithium, positive electrode material, Structural evolution, Structure prediction, total-energy calculations, wave basis-set

Sodium orthosilicates Na2MSiO4 (M denotes transition metals) have attracted much attention due to the possibility of exchanging two electrons per formula unit. In this work, we report a group of sodium iron orthosilicates Na2FeSiO4. Their crystal structures are characterized by a diamond-like Fe-Si network. The Fe-Si network is quite robust against the charge/discharge process, which explains the high structural stability observed in experiment. Using the density functional theory within the GGA+U framework and X-ray diffraction studies, the crystal structures and structural stabilities during the sodium extraction/reinsertion process are systematically investigated. (C) 2016 Elsevier Ltd. All rights reserved.

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Exploratory Theory

Short TitleElectrochim. Acta
Alternate JournalElectrochim. Acta