First principles study on sodium de-intercalation from NaMnPO4

Dima, Ratshilumela Steve; Maleka, Prettier Morongoa; Maluta, Eric; Maphanga, Rapela R.

doi:10.1016/j.matpr.2022.02.076

Cited by 3 publications

(5 citation statements)

References 16 publications

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“…Equation (2) was used to calculate the average voltage/average potential at each deintercalation stage, which is shown in Figure 4 . The voltage or potential required to remove the Na ions from Na x MnPO 4 ranged between 3.997 and 3.848 V. Moreover, the Na x Mn 2 O 4 potentials are consistent with previously calculated data for Mn-based isostructures olivine LiMnPO 4 [ 26 ] and maricite NaMnPO 4 [ 19 ].…”

Section: Resultssupporting

confidence: 88%

“…Compared to olivine, maricite has been found to be the most thermodynamically stable phase. The maricite phase is 0.016 eV/formula unit more stable than the olivine phase [ 19 , 20 ]. This material is unlikely to be used in the construction of sodium ion batteries due to the edge-sharing MnO 6 octahedrons sharing edges and the lack of cationic channels for Na diffusion.…”

Section: Introductionmentioning

confidence: 99%

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Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO4: First-Principles Study

et al. 2022

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The impact of Na atom deintercalation on olivine NaMnPO4 was investigated in a first-principle study for prospective use as cathode materials in Na-ion batteries. Within the generalized gradient approximation functional with Hubbard (U) correction, we used the plane-wave pseudopotential approach. The calculated equilibrium lattice constants are within 5% of the experimental data. The difference in equilibrium cell volumes for all deintercalated phases was only 6%, showing that NaMPO4 is structurally more stable. The predicted voltage window was found to be between 3.997 and 3.848 V. The Na1MnPO4 and MnPO4 structures are likely to be semiconductors, but the Na0.75MnPO4, Na0.5MnPO4, and Na0.25MnPO4 structures are likely to be metallic. Furthermore, all independent elastic constants for NaxMPO4 structures were shown to meet the mechanical stability requirement of the orthorhombic lattice system.

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Section: Resultssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO4: First-Principles Study

et al. 2022

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“…[71] According to the relevant density functional theory (DFT) calculation, the theoretical operating voltage of NaMnPO 4 is higher than the oxidation decomposition potential of common electrolytes, so NaMnPO 4 generally shows weak sodiumstorage capability. [72] As far as the current research is concerned, NaMnPO 4 as a cathode is unsuitable for SIBs because of the undesirable sodium-storage performance. Besides, Ceder et al calculated the theoretical output voltages of olivine/maricite Na-NiPO4 (4.58 and 4.94 V) and olivine/maricite NaCoPO4 (4.19 and 4.09 V), but their electrochemical activities have never been verified experimentally.…”

Section: Nampomentioning

confidence: 99%

Section: Recent Progress Of Phosphate‐based Polyanionic Cathodes For ...mentioning

confidence: 99%

The Distance Between Phosphate‐Based Polyanionic Compounds and Their Practical Application For Sodium‐Ion Batteries

Hao,

Shi,

Yang

et al. 2023

Advanced Materials

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Sodium‐ion batteries (SIBs) are a viable alternative to meet the requirements of future large‐scale energy storage systems due to the uniform distribution and abundant sodium resources. Among the various cathode materials for SIBs, phosphate‐based polyanionic compounds exhibit excellent sodium‐storage properties, such as high operation voltage, remarkable structural stability, and superior safety. However, their undesirable electronic conductivities and specific capacities limited their application in large‐scale energy storage systems. Herein, the development history and recent progress of phosphate‐based polyanionic cathodes are first overviewed. Subsequently, the effective modification strategies of phosphate‐based polyanionic cathodes are summarized toward high‐performance SIBs, including surface coating, morphological control, ion doping, and electrolyte optimization. Besides, the electrochemical performance, cost, and industrialization analysis of phosphate‐based polyanionic cathodes for SIBs are discussed for accelerating commercialization development. Finally, the future directions of phosphate‐based polyanionic cathodes are comprehensively concluded. We believe that this review can provide instructive insight into developing practical phosphate‐based polyanionic cathodes for SIBs.This article is protected by copyright. All rights reserved

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“…This material displayed interesting electrochemical activity in sodium half-cells, with an initial specific discharge capacity of 102 mAh g −1 at 0.1 C [89]. Based on first-principles calculations, it has been demonstrated that the maricite NaMnPO 4 becomes a semiconductor upon sodium extraction, which occurs in a voltage window between 5.132 V and 4.655 V [90].…”

Section: Maricite and Olivinementioning

confidence: 99%

Review and New Perspectives on Non-Layered Manganese Compounds as Electrode Material for Sodium-Ion Batteries

Alcántara,

Pérez-Vicente,

Lavela

et al. 2023

Materials

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After more than 30 years of delay compared to lithium-ion batteries, sodium analogs are now emerging in the market. This is a result of the concerns regarding sustainability and production costs of the former, as well as issues related to safety and toxicity. Electrode materials for the new sodium-ion batteries may contain available and sustainable elements such as sodium itself, as well as iron or manganese, while eliminating the common cobalt cathode compounds and copper anode current collectors for lithium-ion batteries. The multiple oxidation states, abundance, and availability of manganese favor its use, as it was shown early on for primary batteries. Regarding structural considerations, an extraordinarily successful group of cathode materials are layered oxides of sodium, and transition metals, with manganese being the major component. However, other technologies point towards Prussian blue analogs, NASICON-related phosphates, and fluorophosphates. The role of manganese in these structural families and other oxide or halide compounds has until now not been fully explored. In this direction, the present review paper deals with the different Mn-containing solids with a non-layered structure already evaluated. The study aims to systematize the current knowledge on this topic and highlight new possibilities for further study, such as the concept of entatic state applied to electrodes.

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First principles study on sodium de-intercalation from NaMnPO4

Cited by 3 publications

References 16 publications

Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO4: First-Principles Study

Structural, Electronic, Mechanical, and Thermodynamic Properties of Na Deintercalation from Olivine NaMnPO4: First-Principles Study

The Distance Between Phosphate‐Based Polyanionic Compounds and Their Practical Application For Sodium‐Ion Batteries

Review and New Perspectives on Non-Layered Manganese Compounds as Electrode Material for Sodium-Ion Batteries

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