scholarly journals Arsenene, antimonene and bismuthene as anchoring materials for lithium‐sulfur batteries: A computational study

2021 ◽  
pp. 26661
Author(s):  
Xiaotong Mao ◽  
Lin Zhu ◽  
Aiping Fu
Keyword(s):  
Computational Study ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

Computational Study of Lithium Titanate as a Possible Cathode Material for Solid-State Lithium–Sulfur Batteries

2015 ◽  
Vol 119 (18) ◽  
pp. 9681-9691 ◽  
Author(s):  
Valéry Weber ◽  
Teodoro Laino ◽  
Alessandro Curioni ◽  
Thomas Eckl ◽  
Christine Engel ◽  
...  
Keyword(s):  
Solid State ◽  
Cathode Material ◽  
Computational Study ◽  
Lithium Titanate ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

How to make inert boron nitride nanosheets active for the immobilization of polysulfides for lithium–sulfur batteries: a computational study

2017 ◽  
Vol 19 (28) ◽  
pp. 18208-18216 ◽  
Author(s):  
Yuming Zhao ◽  
Le Yang ◽  
Jingxiang Zhao ◽  
Qinghhai Cai ◽  
Peng Jin
Keyword(s):  
Boron Nitride ◽  
Computational Study ◽  
Heteroatom Doping ◽  
Boron Nitride Nanosheets ◽  
Lithium Sulfur Batteries ◽  
Anchoring Effects ◽  
Lithium Sulfur

The heteroatom doping can greatly improve the anchoring effects of BN nanosheets for Li–S batteries.

scholarly journals Arsenene, antimonene and bismuthene as anchoring materials for lithium-sulfur batteries: a computational study

2020 ◽  
Author(s):  
Xiaotong Mao ◽  
Lin Zhu ◽  
Aiping Fu
Keyword(s):  
Density Functional ◽  
Large Scale ◽  
Structural Integrity ◽  
Computational Study ◽  
2D Materials ◽  
Functional Theory ◽  
Efficient Diffusion ◽  
Lithium Sulfur Batteries ◽  
Adsorption Energies ◽  
Lithium Sulfur

Finding effective anchoring materials for the immobilization of soluble lithium polysulfides to suppress the shuttling effect has become the key to large-scale application of lithium-sulfur (Li–S) batteries. In this work, the potentials of group-VA two-dimensional (2D) materials including arsenene, antimonene and bismuthene (As, Sb and Bi monolayers) as Li-S battery cathode anchoring materials were systematically investigated by density functional theory (DFT) calculations. The adsorption energies of sulphur (S8) and various lithium polysulfides (Li2Sn, n = 8, 6, 4, 2, 1), as well as the diffusion energy barriers for long-chain Li2S4 and Li2S6 on these three monolayers were studied in detail. The calculated moderate adsorption energies of these monolayers to all polysulfides imply that they can effectively inhibit the shuttling effect. The favorable diffusion barriers for Li2S4 and Li2S6 ensure the efficient diffusion of polysulfides on monolayer surface. In addition, these 2D materials can keep a balance between the binding strength and the structural integrity of polysulfides. The presented merits demonstrate that As, Sb and Bi monolayers can be the promising cathode anchoring materials to improve the performance of Li-S batteries.

Phosphorene as a promising anchoring material for lithium–sulfur batteries: a computational study

2016 ◽  
Vol 4 (16) ◽  
pp. 6124-6130 ◽  
Author(s):  
Jingxiang Zhao ◽  
Yongan Yang ◽  
Ram S. Katiyar ◽  
Zhongfang Chen
Keyword(s):  
Electrical Conductivity ◽  
Computational Study ◽  
Host Material ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

Phosphorene is a good host material for Li-S battery cathodes with moderate adsorption strength, ultrahigh diffusivity, and enhanced electrical conductivity.

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