First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries

2016 ◽  
Vol 138 (7) ◽  
pp. 2374-2382 ◽  
Author(s):  
Ki Chul Kim ◽  
Tianyuan Liu ◽  
Seung Woo Lee ◽  
Seung Soon Jang
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Density Functional ◽  
Lithium Ion ◽  
Redox Properties ◽  
Functional Theory ◽  
Binding Thermodynamics

Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach

2016 ◽  
Vol 18 (30) ◽  
pp. 20600-20606 ◽  
Author(s):  
Sunghee Kim ◽  
Ki Chul Kim ◽  
Seung Woo Lee ◽  
Seung Soon Jang
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Battery ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Redox Properties ◽  
Graphene Oxides ◽  
Functional Theory

Understanding the thermodynamic stability and redox properties of oxygen functional groups on graphene is critical to systematically design stable graphene-based positive electrode materials with high potential for lithium-ion battery applications.

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...

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.

First Principles Study on Structural and Electronic Properties of LiFeSO4OH Cathode Material for Lithium Ion Batteries

2014 ◽  
Vol 510 ◽  
pp. 33-38 ◽  
Author(s):  
F.W. Badrudin ◽  
M.S.A. Rasiman ◽  
M.F.M. Taib ◽  
N.H. Hussin ◽  
O.H. Hassan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Lithium Ion ◽  
Density Of State ◽  
Functional Theory ◽  
Structural And Electronic Properties

Structural and electronic properties of a new fluorine-free cathode material of polyanionichydroxysulfates, LiFeSO4OH withcaminitestructure are studied using first principles density functional theory. From the calculated result, it reveals that antiferromagnetic configuration is more stable compared to ferromagnetic and non-magnetic configuration. Meanwhile, the density of state calculation divulges that this material exhibited large d-d type of band gap and would behave as a Mott-Hubbard insulator. Thus, this behaviour can lead to poor electronic conductivity.

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.

scholarly journals Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study

2021 ◽  
Vol 74 ◽  
Author(s):  
Kemeridge T. Malatji ◽  
David Santos-Carballal ◽  
Umberto Terranova ◽  
Phuti E. Ngoepe ◽  
Nora H. de Leeuw
Keyword(s):  
Solid Solution ◽  
Density Functional Theory ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Density Functional ◽  
Lithium Ion ◽  
Lithium Intercalation ◽  
Functional Theory ◽  
Teller Distortion ◽  
Wide Range

ABSTRACT LiMn2O4 spinel is a promising cathode material for secondary lithium-ion batteries. Despite showing a high average voltage of lithium intercalation, the material is structurally unstable, undergoing lowering of the crystal symmetry due to Jahn-Teller distortion of the six-fold Mn3+ cations. Although Ni has been proposed as a suitable substitutional dopant to improve the structural stability of LiMn2O4 and enhance the average lithium intercalation voltage, the thermodynamics of the Ni incorporation and its effect on the electrochemical properties of this spinel material are not yet known. In this work, we have employed density functional theory calculations with a Hubbard Hamiltonian (DFT+u) to investigate the thermodynamics of cation mixing in the Li(Mn1_xNix)2O4 solid solution. Our results suggest LiMn1.5Ni0.5O4 is the most stable composition from room temperature up to at least 1000 K, in agreement with experiments. We also found that the configurational entropy is much lower than the maximum entropy at 1000 K, indicating that higher temperatures are required to reach a fully disordered solid solution. A maximum average lithium intercalation voltage of 4.8 eV was calculated for the LiMn1.5Ni0.5O4 composition, which is very close to the experimental value. The temperature was found to have a negligible effect on the Li intercalation voltage of the most stable composition. The findings reported here support the application of LiMn1.5Ni0.5O4 as a suitable cathode material for lithium-ion batteries, with a highly stable voltage of intercalation under a wide range of temperatures. Keywords: Spinel, equilibrium concentration, mixing thermodynamics, solid-state chemistry and lithium voltage of intercalation.

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