The Fe4+/3+ Redox Mechanism in NaFeO2: A Simultaneous Operando Nuclear Resonance and X-ray Scattering Study

Marcus Fehse; Dimitrios Bessas; Abdelfattah Mahmoud; Aliou Diatta; Raphael P. Hermann; Lorenzo Stievano; Moulay Tahar Sougrati

doi:10.1002/batt.202000157

The Fe^4+/3+ Redox Mechanism in NaFeO₂: A Simultaneous Operando Nuclear Resonance and X-ray Scattering Study

Marcus Fehse, Dimitrios Bessas, Abdelfattah Mahmoud, Aliou Diatta, Raphael P. Hermann, Lorenzo Stievano, Moulay Tahar Sougrati

Neutron & X-Ray Scattering, & Thermophys

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

Simultaneous operando Nuclear Forward Scattering and transmission X-ray diffraction and ⁵⁷Fe Mössbauer spectroscopy measurements were carried out in order to investigate the electrochemical mechanism of NaFeO₂ vs. Na metal using a specifically designed in situ cell. The obtained data were analysed using an alternative and innovative data analysis approach based on chemometric tools such as Principal Component Analysis (PCA) and Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS). This approach, which allows the unbiased extraction of all possible information from the operando data, enabled the stepwise reconstruction of the independent “real” components permitting the description of the desodiation mechanism of NaFeO₂. This wealth of information allows a clear description of the electrochemical reaction at the redox-active iron centres, and thus an improved comprehension of the cycling mechanisms of this material vs. sodium.

Original language	English
Pages (from-to)	1341-1349
Number of pages	9
Journal	Batteries and Supercaps
Volume	3
Issue number	12
DOIs	https://doi.org/10.1002/batt.202000157
State	Published - Dec 2020

Funding

Alistore-European Research Institute is gratefully acknowledged for financial support through the postdoc grant to M. Fehse. ESRF is acknowledged for providing beamtime at beamline ID18. Spanish Ministerio de Ciencia e Innovación is acknowledged for its support through the project ION-SELF (ref. PID2019-106519RB−I00). RS2E network is acknowledged for funding A. Diatta. Work by R.P.H. at Oak Ridge National Laboratory, managed by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE), was sponsored by the Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (VTO). The technical assistance provision by Mr. J.-P. Celse is acknowledged during the beamtime at ID18.

Funders	Funder number
U.S. Department of Energy
Office of Energy Efficiency and Renewable Energy
Oak Ridge National Laboratory
UT-Battelle	DE-AC05-00OR22725
UT-Battelle
Ministerio de Ciencia e Innovación	PID2019-106519RB−I00
Ministerio de Ciencia e Innovación

Keywords

Chemometrics
MCR-ALS
Mössbauer Spectroscopy
Nuclear Forward Scattering
Sodium Ion Batteries

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1002/batt.202000157

Cite this

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title = "The Fe4+/3+ Redox Mechanism in NaFeO2: A Simultaneous Operando Nuclear Resonance and X-ray Scattering Study",

abstract = "Simultaneous operando Nuclear Forward Scattering and transmission X-ray diffraction and 57Fe M{\"o}ssbauer spectroscopy measurements were carried out in order to investigate the electrochemical mechanism of NaFeO2 vs. Na metal using a specifically designed in situ cell. The obtained data were analysed using an alternative and innovative data analysis approach based on chemometric tools such as Principal Component Analysis (PCA) and Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS). This approach, which allows the unbiased extraction of all possible information from the operando data, enabled the stepwise reconstruction of the independent “real” components permitting the description of the desodiation mechanism of NaFeO2. This wealth of information allows a clear description of the electrochemical reaction at the redox-active iron centres, and thus an improved comprehension of the cycling mechanisms of this material vs. sodium.",

keywords = "Chemometrics, MCR-ALS, M{\"o}ssbauer Spectroscopy, Nuclear Forward Scattering, Sodium Ion Batteries",

author = "Marcus Fehse and Dimitrios Bessas and Abdelfattah Mahmoud and Aliou Diatta and Hermann, {Raphael P.} and Lorenzo Stievano and Sougrati, {Moulay Tahar}",

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