2013
DOI: 10.1002/chem.201203397
|View full text |Cite
|
Sign up to set email alerts
|

Polysulfide Chemistry in Sodium–Sulfur Batteries and Related Systems— A Computational Study by G3X(MP2) and PCM Calculations

Abstract: The sodium-sulfur (NAS) battery is a candidate for energy storage and load leveling in power systems, by using the reversible reduction of elemental sulfur by sodium metal to give a liquid mixture of polysulfides (Na(2)S(n)) at approximately 320°C. We investigated a large number of reactions possibly occurring in such sodium polysulfide melts by using density functional calculations at the G3X(MP2)/B3LYP/6-31+G(2df,p) level of theory including polarizable continuum model (PCM) corrections for two polarizable p… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1
1

Citation Types

12
93
0

Year Published

2015
2015
2024
2024

Publication Types

Select...
9

Relationship

0
9

Authors

Journals

citations
Cited by 56 publications
(105 citation statements)
references
References 98 publications
(126 reference statements)
12
93
0
Order By: Relevance
“…Our assignment of the PS species is based mainly on reports on PS in solution and various in situ characterization studies (Table S1). The peak with a high intensity at 397 cm −1 is assigned to S62- and this corresponds well to the calculated value by Steudel et al . The peak at 502 cm −1 can be attributed to long‐chain PS, normalSn2- ( n =7 or 8) .…”
Section: Figuresupporting
confidence: 90%
“…Our assignment of the PS species is based mainly on reports on PS in solution and various in situ characterization studies (Table S1). The peak with a high intensity at 397 cm −1 is assigned to S62- and this corresponds well to the calculated value by Steudel et al . The peak at 502 cm −1 can be attributed to long‐chain PS, normalSn2- ( n =7 or 8) .…”
Section: Figuresupporting
confidence: 90%
“…It features a very high alkaline metal storage capacity per weight and is a promising material for cathodes of rechargeable batteries, including lithium-sulfur (Li-S) [9] and sodium-sulfur (Na-S) systems. [10] Sulfur-containing functional groups lead to a high molar refraction and are thus utilized for the synthesis of materials with high refractive indexes. [11] Sulfur-rich materials also exhibit high transparency in the IR region, which enables their application in IR optical materials.…”
Section: Introductionmentioning
confidence: 99%
“…Nevertheless, these polysulfides are solid, not rechargeable and electronically non-conductive. 21 The cut-off potential during charge exceeds 2.08 V (i.e the Na2S5 phase region) and reaches nominally 2.6 V.…”
Section: Operation Of It Nas Cellmentioning
confidence: 99%