Theoretical design of MoO3-based high-rate lithium ion battery electrodes: the effect of dimensionality reduction

2014 ◽  
Vol 2 (45) ◽  
pp. 19180-19188 ◽  
Author(s):  
Fengyu Li ◽  
Carlos R. Cabrera ◽  
Zhongfang Chen
Keyword(s):  
Density Functional ◽  
Three Dimensional ◽  
Lithium Ion ◽  
High Rate ◽  
Functional Theory ◽  
One Dimensional ◽  
Theoretical Design ◽  
Different Dimensions ◽  
Li Adsorption ◽  
And Diffusion

By means of density functional theory computations, we systematically investigated the behavior of lithium (Li) adsorption and diffusion on MoO3 with different dimensions: including three-dimensional (3D) bulk, two-dimensional (2D) double-layer, 2D monolayer and one-dimensional (1D) nanoribbons.

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.

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.

One-dimensional water channels in lanthanum sulfate: a first-principles study

2017 ◽  
Vol 5 (38) ◽  
pp. 20188-20194 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Hirotaka Tai ◽  
Naoyuki Hatada ◽  
Kunihiko Shizume ◽  
Tetsuya Uda
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Stable Structure ◽  
Functional Theory ◽  
One Dimensional ◽  
The Density Functional Theory ◽  
Lanthanum Sulfate ◽  
And Diffusion

The stable structure and diffusion mechanism of water in lanthanum sulfate La2(SO4)3 have been theoretically analyzed in a first-principles manner based on the density functional theory (DFT).

Electrical and lithium ion dynamics in Li2IrO3 from density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (80) ◽  
pp. 42462-42466 ◽  
Author(s):  
Yongchang Chen ◽  
Miao Huo ◽  
Lijuan Song ◽  
Zhaolin Sun
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Three Dimensional ◽  
Lithium Ion ◽  
Ion Dynamics ◽  
First Principles Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dimensional Network ◽  
Related Point

A three-dimensional network for the transport of Li-related point defects in layered Li2IrO3 based on first-principles calculations

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

scholarly journals Quasi-1D XY antiferromagnet Sr2Ni(SeO3)2Cl2 at Sakai-Takahashi phase diagram

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
E. S. Kozlyakova ◽  
A. V. Moskin ◽  
P. S. Berdonosov ◽  
V. V. Gapontsev ◽  
S. V. Streltsov ◽  
...  
Keyword(s):  
Phase Diagram ◽  
Long Range ◽  
Density Functional ◽  
Uniaxial Anisotropy ◽  
Exchange Interactions ◽  
Spin Liquid ◽  
Functional Theory ◽  
One Dimensional ◽  
Ordered Phases ◽  
Experimental Findings

AbstractUniform quasi-one-dimensional integer spin compounds are of interest as a potential realization of the Haldane conjecture of a gapped spin liquid. This phase, however, has to compete with magnetic anisotropy and long-range ordered phases, the implementation of which depends on the ratio of interchain J′ and intrachain J exchange interactions and both uniaxial D and rhombic E single-ion anisotropies. Strontium nickel selenite chloride, Sr2Ni(SeO3)2Cl2, is a spin-1 chain system which passes through a correlations regime at Tmax ~ 12 K to long-range order at TN = 6 K. Under external magnetic field it experiences the sequence of spin-flop at Bc1 = 9.0 T and spin-flip transitions Bc2 = 23.7 T prior to full saturation at Bsat = 31.0 T. Density functional theory provides values of the main exchange interactions and uniaxial anisotropy which corroborate the experimental findings. The values of J′/J = 0.083 and D/J = 0.357 place this compound into a hitherto unoccupied sector of the Sakai-Takahashi phase diagram.

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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