Novel high-performance anodic materials for lithium ion batteries: Two-dimensional alloying monolayers Sn-X (X=C, Si, Ge)

2021 ◽  
Author(s):  
Pengfei Zhu ◽  
Yunxiao Zu ◽  
Yue Kuai ◽  
shuli Gao ◽  
Ge Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Lithium Ion ◽  
Theory Method ◽  
Two Dimensional ◽  
Functional Theory

Lithium-ion batteries (LIBs) have always been the focus of energy storage. Here, first-principles density functional theory method was used to explore the possibility of using stanene derived structure as LIBs...

Theoretical investigation of properties of boron nitride nanocages and nanotubes as high-performance anode materials for lithium-ion batteries

2017 ◽  
Vol 95 (6) ◽  
pp. 687-690 ◽  
Author(s):  
Meysam Najafi
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Lithium Ion Batteries ◽  
Adsorption Energy ◽  
Anode Materials ◽  
High Performance ◽  
Density Functional ◽  
Lithium Ion ◽  
Functional Theory

In this paper, applications of B30N30, B36N36, BNNT(8, 0), and BNNT(10, 0) as anode materials for lithium-ion batteries were investigated by density functional theory (DFT) calculations. Results show that the average values of voltage cell (Vcell) and adsorption energy (Ead) of BNNT(8, 0) and BNNT(10, 0) were higher than B30N30 and B36N36 by approximately 0.405 V and 5.25 kcal/mol, respectively. The F functionalization of studied nanostructures as a strategy to improve the performance of these systems as anode materials of lithium-ion batteries was investigated. Results show that the F functionalization of studied nanostructures increases the average values of Vcell and Ead by approximately 0.182 V and 8.89 kcal/mol, respectively. Obtained results propose that F functionalized B36N36 and BNNT(10, 0) have larger Vcell and Ead values, and therefore, these nanostructures have a higher potential as anode materials for the lithium-ion battery.

MX (M = Ge, Sn; X = S, Se) sheets: theoretical prediction of new promising electrode materials for Li ion batteries

2016 ◽  
Vol 4 (28) ◽  
pp. 10906-10913 ◽  
Author(s):  
Yungang Zhou
Keyword(s):  
Density Functional Theory ◽  
High Performance ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion

In this work, via density functional theory calculations, we explored the interaction of Li with recently synthesized two-dimensional structures, MX (M = Ge, Sn; X = S, Se) sheets, for application in high-performance lithium ion batteries.

Two-dimensional MnO2/graphene hybrid nanostructures as anode for lithium ion batteries

2016 ◽  
Vol 30 (27) ◽  
pp. 1650208 ◽  
Author(s):  
Shiyun Wu ◽  
Kaimin Fan ◽  
Minpin Wu ◽  
Guangqiang Yin
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
Hybrid Nanostructures ◽  
Two Dimensional ◽  
Hybrid Nanostructure ◽  
Functional Theory ◽  
Simulation Results ◽  
And Diffusion

Using density functional theory, we have investigated the adsorption and diffusion of lithium on the two-dimensional MnO2/graphene hybrid nanostructures. The simulation results show that the adsorption energy is increased compared with pure graphene and monolayer MnO2. At the same time, the diffusion barrier is greatly reduced as lithium diffuses on the graphene side. The results indicate that the MnO2/graphene hybrid nanostructure can be used as a good anode material for lithium ion batteries.

Intrinsic defects in gallium sulfide monolayer: a first-principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (63) ◽  
pp. 50883-50889 ◽  
Author(s):  
Hui Chen ◽  
Yan Li ◽  
Le Huang ◽  
Jingbo Li
Keyword(s):  
Density Functional Theory ◽  
Point Defects ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Gallium Sulfide ◽  
Native Point Defects ◽  
The Density Functional Theory

The electronic and magnetic properties of native point defects, including vacancies (VGa and VS), antisites (GaS and SGa) and interstitials (Gai and Si) in monolayer and bulk GaS, were systemically studied using the density functional theory method.

scholarly journals Predicting the new carbon nanocages, fullerynes: a DFT study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammad Qasemnazhand ◽  
Farhad Khoeini ◽  
Farah Marsusi
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
The Other ◽  
Electron Affinities ◽  
Chemical Formula ◽  
Functional Theory ◽  
Triple Bonds ◽  
Structural And Electronic Properties

AbstractIn this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.

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