Na2Fe2OS2, a new earth abundant oxysulphide cathode material for Na-ion batteries

Gamon, Jacinthe; Perez, Arnaud J.; Jones, Leanne A. H.; Zanella, Marco; Daniels, Luke M.; Morris, Rhun E.; Tang, Chiu C.; Veal, T. D.; Hardwick, Laurence J.; Dyer, Matthew S.; Claridge, John B.; Rosseinsky, Matthew J.

doi:10.1039/d0ta07966a

Cited by 16 publications

(11 citation statements)

References 77 publications

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“…Adopting indirect routes may be fruitful. For example, ion-exchange can be a potential approach of synthesizing Li 2 Fe 2 S 2 O from Na 2 Fe 2 S 2 O …”

Section: Discussionmentioning

confidence: 99%

“…Replacing half of the Fe by Mn has been reported to enhanced the structural stability but at the cost of reducing the capacity . Meanwhile, iron oxysulfide based cathodes have also been explored for applications in sodium-ion batteries …”

Section: Introductionmentioning

confidence: 99%

“…25 Meanwhile, iron oxysulfide based cathodes have also been explored for applications in sodium-ion batteries. 26 These findings beg the question: are there other oxysulfides waiting to be discovered? Computational materials discovery and, in particular, high-throughput screening studies, have previously been applied to many fields including battery cathodes.…”

Section: Introductionmentioning

confidence: 99%

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Predicting Lithium Iron Oxysulfides for Battery Cathodes

Zhu

Scanlon

2022

ACS Appl. Energy Mater.

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Cathode materials that have high specific energies and low manufacturing costs are vital for the scaling up of lithium-ion batteries (LIBs) as energy storage solutions. Fe-based intercalation cathodes are highly attractive because of the low cost and the abundance of raw materials. However, existing Fe-based materials, such as LiFePO4, suffer from low capacity due to the large size of the polyanions. Turning to mixed anion systems can be a promising strategy to achieve higher specific capacity. Recently, antiperovskite-structured oxysulfide Li2FeSO has been synthesized and reported to be electrochemically active. In this work, we perform an extensive computational search for iron-based oxysulfides using ab initio random structure searching (AIRSS). By performing an unbiased sampling of the Li–Fe–S–O chemical space, several oxysulfide phases have been discovered, which are predicted to be less than 50 meV/atom from the convex hull and potentially accessible for synthesis. Among the predicted phases, two anti-Ruddlesden–Popper-structured materials Li2Fe2S2O and Li4Fe3S3O2 have been found to be attractive as they have high theoretical capacities with calculated average voltages of 2.9 and 2.5 V, respectively, and their distances to hull are less than 5 meV/atom. By performing nudged-elastic band calculations, we show that the Li-ion transport in these materials takes place by hopping between the nearest neighboring sites with low activation barriers between 0.3 and 0.5 eV. The richness of materials yet to be synthesized in the Li–Fe–S–O phase field illustrates the great opportunity in these mixed anion systems for energy storage applications and beyond.

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“…Adopting indirect routes may be fruitful. For example, ion-exchange can be a potential approach of synthesizing Li 2 Fe 2 S 2 O from Na 2 Fe 2 S 2 O …”

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Predicting Lithium Iron Oxysulfides for Battery Cathodes

Zhu

Scanlon

2022

ACS Appl. Energy Mater.

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“…72 73 For the Na-ion, although Na-containing analogues (Li 2−n Na n Fe)SO cannot be synthesized through solid-state reaction, Na 2 Fe 2 OS 2 with anti-RP structure can be synthesized through solid-state or mechanochemical synthesis. 74…”

Section: Cation Sublattice Meltingmentioning

confidence: 99%

Antiperovskite Superionic Conductors: A Critical Review

Zheng

Perry

2021

ACS Mater. Au

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Antiperovskites of composition M 3 AB (M = Li, Na, K; A = O; B = Cl, Br, I, NO 2 , etc.) have recently been investigated as solid-state electrolytes for all-solid-state batteries. Inspired by the impressive ionic conductivities of Li 3 OCl 0.5 Br 0.5 and Na 3 OBH 4 as high as 10 −3 S/cm at room temperature, many variants of antiperovskite-based Li-ion and Na-ion conductors have been reported, and K-ion antiperovskites are emerging. These materials exhibit low melting points and thus have the advantages of easy processing into films and intimate contacts with electrodes. However, there are also issues in interpreting the stellar materials and reproducing their high ionic conductivities. Therefore, we think a critical review can be useful for summarizing the current results, pointing out the potential issues, and discussing best practices for future research. In this critical review, we first overview the reported compositions, structural stabilities, and ionic conductivities of antiperovskites. We then discuss the different conduction mechanisms that have been proposed, including the partial melting of cations and the paddlewheel mechanism for cluster anions. We close by reviewing the use of antiperovskites in batteries and suggest some practices for the community to consider.

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“…Replacing half of the Fe by Mn has been reported to improved the structural stability, although it leads to a decreased specific capacity 25 . Meanwhile, iron oxysulphide based cathodes have also been explored for applications in sodium-ion battery batteries 26 .…”

Section: Introductionmentioning

confidence: 99%

Predicting stable lithium iron oxysulphides for battery cathodes

Zhu

Scanlon

2021

Preprint

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Cathode materials that have high specific energies and low manufacturing costs are vital for the scaling up of lithium-ion batteries (LIBs) as energy storage solutions. We perform an extensive computational search for iron-based oxysulphides using ab initio random structure searching (AIRSS). Several new oxysulphide phases have been discovered which are predicted to be less than 50 meV/atom from the convex hull. Among the predicted phases, two anti-Ruddlesden-Popper structured materials Li2Fe2S2O and Li4Fe3S3O2 have been found to be attractive as they have high theoretical capacities. With band gaps as low as about 2.0 eV, they are expected to exhibit good electronic conductivities. Climbing-image NEB calculations show that the Li-ion transport in these materials has low activation barriers between 0.3 eV and 0.5 eV. The richness of new materials in the Li-Fe-S-O phase field illustrate the great opportunity in these mixed anion systems for energy storage applications and beyond.

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Na₂Fe₂OS₂, a new earth abundant oxysulphide cathode material for Na-ion batteries

Abstract: Multiple anion materials are of particular interest for the discovery of new crystal structures and offer an original way to modulate physical properties, including energy storage materials with enhanced performances....

Cited by 16 publications

References 77 publications

Predicting Lithium Iron Oxysulfides for Battery Cathodes

Predicting Lithium Iron Oxysulfides for Battery Cathodes

Antiperovskite Superionic Conductors: A Critical Review

Predicting stable lithium iron oxysulphides for battery cathodes

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