scholarly journals Density Functional Theory Studies on Sulfur–Polyacrylonitrile as a Cathode Host Material for Lithium–Sulfur Batteries

ACS Omega ◽  
2021 ◽  
Author(s):  
Samuel Bertolini ◽  
Timo Jacob
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Host Material ◽  
Functional Theory ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

scholarly journals Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

2015 ◽  
Vol 17 (34) ◽  
pp. 22009-22014 ◽  
Author(s):  
Pouya Partovi-Azar ◽  
Thomas D. Kühne ◽  
Payam Kaghazchi
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Lithium Sulfur Batteries ◽  
Dynamics Simulations ◽  
Lithium Sulfur

Using density functional theory calculations and ab initio molecular dynamics simulations, we have observed a clear evidence of Li2S4 → Li2S2 transition by studying systematic changes in the simulated Raman spectra of (Li2S4)n, n = 1, 4, and 8, towards that of (Li2S2)8.

On the role of oxidized graphene interfaces in lithium sulfur batteries: Thermodynamic and kinetic aspects using density functional theory

2021 ◽  
Vol 550 ◽  
pp. 149358
Author(s):  
Patricio Vélez ◽  
María del Carmen Rojas ◽  
Juan Velasco ◽  
María Laura Para ◽  
Daniel Barraco ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Lithium Sulfur Batteries ◽  
Lithium Sulfur

Effect of lithium-trapping on nitrogen-doped graphene as an anchoring material for lithium–sulfur batteries: a density functional theory study

2017 ◽  
Vol 19 (41) ◽  
pp. 28189-28194 ◽  
Author(s):  
Gyu Seong Yi ◽  
Eun Seob Sim ◽  
Yong-Chae Chung
Keyword(s):  
Density Functional Theory ◽  
Active Site ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Lithium Sulfur Batteries ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Lithium Sulfur

Li-trapping induces a change in active site and endows N-doped graphene with advanced anchoring properties.

scholarly journals Interaction between functionalized graphene and sulfur compounds in a lithium–sulfur battery – a density functional theory investigation

RSC Advances ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 2271-2279 ◽  
Author(s):  
Kimal Chandula Wasalathilake ◽  
Md Roknuzzaman ◽  
Kostya (Ken) Ostrikov ◽  
Godwin A. Ayoko ◽  
Cheng Yan
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Sulfur Compounds ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Lithium Sulfur Battery ◽  
Sulfur Battery ◽  
Lithium Sulfur

Functionalized graphene can successfully anchor sulfur compoundsviamoderate interactions, leading to improved conductivity and charge transfer in the cathode of 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.

scholarly journals Insight into the Anchoring Effect of Two-Dimensional TiX2 (X = S, Se, Te) Materials for Lithium-Sulfur Batteries: A DFT Study

2021 ◽  
Author(s):  
Qiao Wu ◽  
Yuchao Chen ◽  
Xiaoqian Hao ◽  
Tianjiao Zhu ◽  
Yongan Cao ◽  
...  
Keyword(s):  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Discharge Process ◽  
Two Dimensional ◽  
Functional Theory ◽  
Anchoring Effect ◽  
Adsorption Behaviors ◽  
Lithium Sulfur Batteries ◽  
Metal Dichalcogenides ◽  
Lithium Sulfur

Abstract It is desirable to develop suitable anchoring materials to restrain the notorious shuttle phenomenon in lithium-sulfur (Li-S) batteries. Two-dimensional transition metal dichalcogenides (2D TMDs), especially TiS2, with excellent physicochemical properties have attracted much attention. Here, density functional theory (DFT) computations were performed to systematically explore the adsorption behaviors of lithium polysulfides (LiPSs) over TiX2 (X = S, Se, Te) monolayer. It is concluded that TiS2 shows the best anchoring effect owing to the strongest adsorption energy, and the intrinsic structures of LiPSs after adsorption could be preserved by calculating the decomposition energy. Moreover, the low diffusion energy barrier of Li2S on TiS2 surface is expected to accelerate the kinetics during the charge/discharge process. Based on a series of calculations and discussion, we can theoretically demonstrate that TiS2, as an anchoring material, has advantages over TiSe2 and TiTe2 in enhancing Li-S batteries performance.

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