Insight into the Discharge Products and Mechanism of Room-Temperature Sodium–Sulfur Batteries: A First-Principles Study

Wang, Yatong; Yu, Hao; Xu, Li-Chun; Yang, Zhi; Di, Maoyun; Liu, Ruiping; Li, Xiuyan

doi:10.1021/acs.jpcc.8b10858

Cited by 33 publications

(31 citation statements)

References 50 publications

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“…The energy storage mechanism for all metal-sulfur batteries follows a conversion type mechanism [13,[150][151][152][153][154]. A simple version of this reaction occurs for lithium, sodium and magnesium [151][152][153][154][155][156][157][158][159][160][161][162][163][164][165][166]. In this mechanism the sulfur in the cathode is reduced and forms a metal sulfide complex with the metal ions from the electrolyte solution, as in Equation 22.…”

Section: Metal-sulfur Batteriesmentioning

confidence: 99%

Beyond Lithium-Based Batteries

et al. 2020

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We discuss the latest developments in alternative battery systems based on sodium, magnesium, zinc and aluminum. In each case, we categorize the individual metals by the overarching cathode material type, focusing on the energy storage mechanism. Specifically, sodium-ion batteries are the closest in technology and chemistry to today’s lithium-ion batteries. This lowers the technology transition barrier in the short term, but their low specific capacity creates a long-term problem. The lower reactivity of magnesium makes pure Mg metal anodes much safer than alkali ones. However, these are still reactive enough to be deactivated over time. Alloying magnesium with different metals can solve this problem. Combining this with different cathodes gives good specific capacities, but with a lower voltage (<1.3 V, compared with 3.8 V for Li-ion batteries). Zinc has the lowest theoretical specific capacity, but zinc metal anodes are so stable that they can be used without alterations. This results in comparable capacities to the other materials and can be immediately used in systems where weight is not a problem. Theoretically, aluminum is the most promising alternative, with its high specific capacity thanks to its three-electron redox reaction. However, the trade-off between stability and specific capacity is a problem. After analyzing each option separately, we compare them all via a political, economic, socio-cultural and technological (PEST) analysis. The review concludes with recommendations for future applications in the mobile and stationary power sectors.

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Section: Metal-sulfur Batteriesmentioning

confidence: 99%

Beyond Lithium-Based Batteries

et al. 2020

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“…Momida [19] and Wang et al [21] studied the effect of vdW interactions on the unit cell volumes and formation enthalpies of the sodium polysulfides. The effects of dispersion were approximated by using Grimme's semi-empirical DFT-D2 method [66] in conjunction with the PBE functional.…”

Section: Stable and Metastable Na-s Phases At Atmospheric Conditionsmentioning

confidence: 99%

“…Both of these were computed to be more stable than the known α phase. Wang and co-workers predicted a new polymorph, γ-Na 2 S 2 , which was somewhat higher in energy than the known α and β forms [21]. Moreover, a C2/c symmetry Na 2 S 3 structure, which contained V-shaped S 2− 3 units, was found to be thermodynamically and dynamically stable.…”

Section: Introductionmentioning

confidence: 97%

“…The advantages of the Na-S battery include the fact that it is made from inexpensive materials, has a long cycle lifetime, and it can deliver high-energy densities [15][16][17][18]. Density functional theory (DFT) calculations [19][20][21] and experiments [20] have been carried out to study the ambient pressure phases with Na 2 S n , n > 1. Momida and co-workers only considered the known phases.…”

Section: Introductionmentioning

confidence: 99%

“…DFT calculations have concluded that, based upon the energy alone, β-Na 2 S 2 is somewhat more stable than α-Na 2 S 2 [19,20]. Crystal structure prediction (CSP) techniques coupled with DFT calculations have been employed to search for new ambient pressure phases [20,21]. Mali and co-workers computed the enthalpies of formation of the novel Cmme-Na 2 S 3 and C2-Na 2 S 6 phases, and found that they lay only slightly above the convex hull, suggesting these crystalline lattices may be metastable.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure

Geng

Zarifi

et al. 2019

Crystals

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Interest in Na-S compounds stems from their use in battery materials at 1 atm, as well as the potential for superconductivity under pressure. Evolutionary structure searches coupled with Density Functional Theory calculations were employed to predict stable and low-lying metastable phases of sodium poor and sodium rich sulfides at 1 atm and within 100–200 GPa. At ambient pressures, four new stable or metastable phases with unbranched sulfur motifs were predicted: Na2S3 with C 2 / c and Imm2 symmetry, C 2 -Na2S5 and C 2 -Na2S8. Van der Waals interactions were shown to affect the energy ordering of various polymorphs. At high pressure, several novel phases that contained a wide variety of zero-, one-, and two-dimensional sulfur motifs were predicted, and their electronic structures and bonding were analyzed. At 200 GPa, P 4 / m m m -Na2S8 was predicted to become superconducting below 15.5 K, which is close to results previously obtained for the β -Po phase of elemental sulfur. The structures of the most stable M3S and M4S, M = Na, phases differed from those previously reported for compounds with M = H, Li, K.

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Review of Separator Modification Strategies: Targeting Undesired Anion Transport in Room Temperature Sodium–Sulfur/Selenium/Iodine Batteries

Xu,

Qiu,

Yang

et al. 2023

Adv Funct Materials

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Rechargeable sodium–sulfur/selenium/iodine (Na–S/Se/I2) batteries are regarded as promising candidates for large‐scale energy storage systems, with the advantages of high energy density, low cost, and environmental friendliness. However, the electrochemical performances of Na–S/Se/I2 batteries are still restricted by several inherent issues, including the “shuttle effect” of polysulfides/polyselenides/polyiodides (PSs/PSes/PIs), sluggish kinetics of the conversion reactions at the cathodes, and Na dendrite growth at the anodes. Among these challenges, uncontrolled “shuttle effect” of PSs/PSes/PIs is a major contributing factor for the irreversible loss of active cathode materials and severe side reactions on Na metal anodes, leading to rapid failure of the batteries. Separator modification has been demonstrated to be an effective strategy to suppress the shuttling of PSs/PSes/PIs. Herein, the latest achievement in modifying separators for high‐performance Na–S/Se/I2 batteries is comprehensively reviewed. The reaction mechanisms of each battery system are first discussed. Then, strategies of separator modification based on the different functions for regulating the transportation of PSs/PSes/PIs are summarized, including applying electrostatic repulsive interaction, introducing conductive layers, improving sieving effects, enhancing chemisorption capability, and adding efficient electrocatalysts. Finally, future perspectives on the practical application of modified separators in high‐energy rechargeable batteries are provided.

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Insight into the Discharge Products and Mechanism of Room-Temperature Sodium–Sulfur Batteries: A First-Principles Study

Cited by 33 publications

References 50 publications

Beyond Lithium-Based Batteries

Beyond Lithium-Based Batteries

A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure

Review of Separator Modification Strategies: Targeting Undesired Anion Transport in Room Temperature Sodium–Sulfur/Selenium/Iodine Batteries

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