Density functional theory study of defective silicenes as anode materials for lithium ion batteries

2017 ◽  
Vol 78 ◽  
pp. 206-212 ◽  
Author(s):  
Mohammad Jafar Momeni ◽  
Chandra Chowdhury ◽  
Morteza Mousavi-Khoshdel
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Anode Materials ◽  
Density Functional ◽  
Lithium Ion ◽  
Density Functional Theory Study ◽  
Functional Theory

A density functional theory study on the thermodynamic and dynamic properties of anthraquinone analogue cathode materials for rechargeable lithium ion batteries

2017 ◽  
Vol 19 (19) ◽  
pp. 12480-12489 ◽  
Author(s):  
Shu-Jing Yang ◽  
Xiao-Ya Qin ◽  
Rongxing He ◽  
Wei Shen ◽  
Ming Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Battery ◽  
Dynamic Properties ◽  
Lithium Ion ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rechargeable Lithium Battery ◽  
Theoretical Design

Thermodynamic and dynamic properties of anthraquinone as the cathode material of rechargeable lithium battery can be largely improved using theoretical design.

Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteries

2017 ◽  
Vol 19 (36) ◽  
pp. 24945-24954 ◽  
Author(s):  
Pan Xiang ◽  
Xianfei Chen ◽  
Wentao Zhang ◽  
Junfeng Li ◽  
Beibei Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
Anode Materials ◽  
Density Functional ◽  
Lithium Ion ◽  
Electrochemical Performances ◽  
Functional Theory

Configuration-dependent electrochemical performances of three types of recently synthesized borophenes as non-lithium-ion batteries anode materials have been determined based on density functional theory.

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.

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.

A DFT study on a borophene/boron nitride interface for its application as an electrode

2020 ◽  
Vol 22 (6) ◽  
pp. 3304-3313
Author(s):  
Muhammad Isa Khan ◽  
Abdul Majid ◽  
Naveed Ashraf ◽  
Irslan Ullah
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Dft Study ◽  
Functional Theory

In order to search for a new anode material for lithium-ion batteries (LIBs), a borophene/boron nitride (B/BN) interface was investigated in detail using density functional theory.

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