Experimental and computational advancement of cathode materials for futuristic sodium ion batteries

Satrughna, Jena Akash Kumar; Kanwade, Archana; Srivastava, Abhishek; Tiwari, Manish Kumar; Yadav, Subhash Chand; Akula, Surya Teja; Shirage, Parasharam M.

doi:10.1016/j.mattod.2023.06.013

Cited by 18 publications

(11 citation statements)

References 331 publications

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“…Considering entropy contributions at room temperature, materials with E hull ≤ 0.025 eV/atom have great potential to be stabilized at room temperature, making this criterion widely used in various studies. − (3) Δ v should be ≤4% to account for the typical volume variation (2–9%) observed in NASICON cathode materials. ,, (4) The theoretical capacity ( C grav ) was calculated by assuming the extraction of all sodium ions. The criterion of C grav of ≥50 mAh/g was established by the fact that sodium cathode materials generally exhibit values more than 50 mAh/g. ,,, While this criterion may not be sufficient for screening superior cathode materials, it was intended to investigate trends in the properties of NASICON cathode materials with a wider variety of dopants using DFT calculations. However, by adoption of a strict criterion of V avg of ≥3.5 V after DFT calculations, NASICON materials with superior performance were finally screened.…”

Section: Resultsmentioning

confidence: 99%

“…SIB cathodes, on the other hand, face two challenges related to Na-ion operation. First, in comparison to Li + /Li (6.9 g/mol), Na + /Na (23 g/mol) has a relatively lower gravimetric energy density as a result of its higher atomic mass . Second, the Na ion (1.02 Å) has a larger ionic radius compared to the Li ion (0.76 Å), causing larger volume variations during charge–discharge cycles and resulting in the deterioration of structural stability. , To overcome these challenges, SIB cathodes with a high specific energy and enhanced electrochemical stability need to be realized.…”

Section: Introductionmentioning

confidence: 99%

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Machine-Learning-Driven High-Throughput Screening for High-Energy Density and Stable NASICON Cathodes

Jeong,

Kim,

Sun

et al. 2024

ACS Appl. Mater. Interfaces

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The Na super ionic conductor (NASICON), which has outstanding structural stability and a high operating voltage, is an appealing material for overcoming the limits of low specific energy and larger volume distortion of sodium-ion batteries. In this study, to discover ideal NASICON cathode materials, a screening platform based on density functional theory (DFT) calculations and machine learning (ML) is developed. A training database was generated utilizing the previous 124 545 electrode databases, and a test set of 3126 potential NASICON structures [Na x M y M′ 1−y (PO 4 ) 3 ] with 27 dopants at the metal site and 6 dopants at the polyanion central site was constructed. The developed ML surrogate model identifies 796 materials that satisfy the following criteria: formation energy of <0.0 eV/atom, energy above hull of ≤0.025 eV/atom, volume change of ≤4%, and theoretical capacity of ≥50 mAh/g. The thermodynamically stable configurations of doped NASICON structures were then selected using machine learning interatomic potential (MLIP), enabling rapid consideration of various dopant site configurations. DFT calculations are followed on 796 screened materials to obtain energy density, average voltage, and volume change. Finally, 50 candidates with an average voltage of ≥3.5 V are identified. The suggested platform accelerates the exploration for optimal NASICON materials by narrowing the focus on materials with desired properties, saving considerable resources.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Machine-Learning-Driven High-Throughput Screening for High-Energy Density and Stable NASICON Cathodes

Jeong,

Kim,

Sun

et al. 2024

ACS Appl. Mater. Interfaces

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“…Therefore, there is an urgent need to find more suitable cathode materials. 35 The cathode materials for SIBs mainly include layered transition metal oxides (LTMOs), polyanionic compounds, and Prussian blue analogues (PBAs). These are currently the most promising cathode materials for SIBs.…”

Section: Cathode Materialsmentioning

confidence: 99%

Recent Progress and Prospects on Sodium-Ion Battery and All-Solid-State Sodium Battery: A Promising Choice of Future Batteries for Energy Storage

Shi,

Guan,

Zhuang

et al. 2024

Energy Fuels

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At present, in response to the call of the green and renewable energy industry, electrical energy storage systems have been vigorously developed and supported. Electrochemical energy storage systems are mostly comprised of energy storage batteries, which have outstanding advantages such as high energy density and high energy conversion efficiency. Among them, secondary batteries like lithium batteries, sodium batteries, and lead-acid batteries have received wide attention in recent years. Lithium-ion batteries (LIBs) have existed for a long time. However, due to limited lithium resources worldwide, uneven distribution, and worrying safety issues, the development of LIBs has been gradually hindered. Meanwhile, sodium-ion batteries (SIBs), whose working principle is similar to that of LIBs, have been gradually emphasized by researchers due to the advantages of abundant resources and low cost. Moreover, all-solid-state sodium batteries (ASSBs), which have higher energy density, simpler structure, and higher stability and safety, are also under rapid development. Thus, SIBs and ASSBs are both expected to play important roles in green and renewable energy storage applications. This Review focuses mainly on the detailed introduction of the constituent materials of SIBs and ASSBs, analyzing the development of cathode and anode materials and the solid-state electrolytes (SSEs) in the past five years. The advantages and development direction of each SSE suitable for ASSBs are listed and remarked, and the nonactive materials such as separators and collectors are briefly mentioned. Finally, a reasonable assessment and prospects of the different materials and preparation methods are put forward.

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“…On the other hand, recognizing the limited reserves of lithium, sodium has also been employed as an alternative anode since the last century. [16][17][18][19] In addition, the content of sodium in the earth's crust is 2.74 wt. %, which ranks fourth among all metals, at around $ 2,100 per ton ($ 25,000 per ton for lithium).…”

Section: Introductionmentioning

confidence: 99%

“…This underscores the need to promote the development of next‐generation energy storage systems beyond LIBs. On the other hand, recognizing the limited reserves of lithium, sodium has also been employed as an alternative anode since the last century [16–19] . In addition, the content of sodium in the earth‘s crust is 2.74 wt.…”

Section: Introductionmentioning

confidence: 99%

Na₂S Cathodes Enabling Safety Room Temperature Sodium Sulfur Batteries

Xiong,

Nie,

Zhang

et al. 2023

Batteries & Supercaps

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Room temperature sodium‐sulfur (RT‐Na/S) battery is regarded as a promising next‐generation battery system because of their high theoretical specific capacity, and abundant availability of anodes and cathodes. Nevertheless, the direct use of sodium metal could result in the dendrite growth, causing the safety concerns. Interestingly, employing Na2S as the cathode materials can be paired with Na‐free anode to effectively avoid the problem of dendrite growth. However, the poor electronic conductivity of Na2S and the sluggish kinetic conversion to sodium polysulfides can lead to high initial charge activation barriers and rapid capacity degradation, thereby constraining their practical application. In this concept, the electrochemical mechanism of Na2S cathode is summarized to present the potential for RT‐Na/S batteries. Additionally, recent advances on Na2S cathodes have been discussed in detail with an emphasis on functionalized matrix, morphology modulation, and optimizing cell structure. Finally, the future opportunities and challenges for the development of Na2S cathode based RT‐Na/S batteries are proposed.

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Experimental and computational advancement of cathode materials for futuristic sodium ion batteries

Cited by 18 publications

References 331 publications

Machine-Learning-Driven High-Throughput Screening for High-Energy Density and Stable NASICON Cathodes

Machine-Learning-Driven High-Throughput Screening for High-Energy Density and Stable NASICON Cathodes

Recent Progress and Prospects on Sodium-Ion Battery and All-Solid-State Sodium Battery: A Promising Choice of Future Batteries for Energy Storage

Na₂S Cathodes Enabling Safety Room Temperature Sodium Sulfur Batteries

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Experimental and computational advancement of cathode materials for futuristic sodium ion batteries

Cited by 18 publications

References 331 publications

Machine-Learning-Driven High-Throughput Screening for High-Energy Density and Stable NASICON Cathodes

Machine-Learning-Driven High-Throughput Screening for High-Energy Density and Stable NASICON Cathodes

Recent Progress and Prospects on Sodium-Ion Battery and All-Solid-State Sodium Battery: A Promising Choice of Future Batteries for Energy Storage

Na2S Cathodes Enabling Safety Room Temperature Sodium Sulfur Batteries

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Product

Resources

About

Na₂S Cathodes Enabling Safety Room Temperature Sodium Sulfur Batteries