TiS2-Graphene Heterostructures Enabling Polysulfide Anchoring and Fast Electrocatalyst for Lithium-Sulfur Batteries: A First-principles Calculation

2021 ◽  
Author(s):  
Wenyang Zhao ◽  
Li-Chun Xu ◽  
Yuhong Guo ◽  
Zhi Yang ◽  
Ruiping Liu ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

Sulfur-functionalized vanadium carbide MXene (V2CS2) as a promising anchoring material for lithium–sulfur batteries

2019 ◽  
Vol 21 (34) ◽  
pp. 18559-18568 ◽  
Author(s):  
Yatong Wang ◽  
Jiale Shen ◽  
Li-Chun Xu ◽  
Zhi Yang ◽  
Rong Li ◽  
...  
Keyword(s):  
First Principles ◽  
Vanadium Carbide ◽  
First Principles Calculations ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

S-functionalized V2C (V2CS2) was designed and the properties of it act as anchoring material for Li–S batteries' cathode were investigated by first-principles calculations. Compared with bare V2C and V2CO2, V2CS2 is more suitable as anchoring material.

scholarly journals X-ray Absorption Spectra of Dissolved Polysulfides in Lithium–Sulfur Batteries from First-Principles

2014 ◽  
Vol 5 (9) ◽  
pp. 1547-1551 ◽  
Author(s):  
Tod A. Pascal ◽  
Kevin H. Wujcik ◽  
Juan Velasco-Velez ◽  
Chenghao Wu ◽  
Alexander A. Teran ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
First Principles ◽  
X Ray ◽  
Lithium Sulfur Batteries ◽  
X Ray Absorption ◽  
Lithium Sulfur

Heterostructures of doped graphene and MoX2 (X = S and Se) as promising anchoring materials for lithium–sulfur batteries: a first-principles study

2019 ◽  
Vol 43 (24) ◽  
pp. 9396-9402 ◽  
Author(s):  
Tianqi Zhang ◽  
Hongxia Wang ◽  
Jingxiang Zhao
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Lithium Sulfur Batteries ◽  
Anchoring Effects ◽  
Doped Graphene ◽  
Lithium Sulfur

The heterostructures composed of a MoX2 (X = S or Se) nanosheet and doped graphene with B or N exhibit superior anchoring effects for soluble Li2Sn species.

scholarly journals Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles

2017 ◽  
Vol 19 (2) ◽  
pp. 1441-1448 ◽  
Author(s):  
Tod A Pascal ◽  
Kevin H. Wujcik ◽  
Dunyang Rita Wang ◽  
Nitash P. Balsara ◽  
David Prendergast
Keyword(s):  
First Principles ◽  
Solution Phase ◽  
Complex Solution ◽  
Commercial Viability ◽  
Lithium Sulfur Batteries ◽  
Phase Chemistry ◽  
Lithium Sulfur

An understanding of the complex solution phase chemistry of dissolved lithium polysulfides is critical to approaches aimed at improving the cyclability and commercial viability of lithium sulfur batteries.

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