Structural and Electronic Properties of MO2/MS2 Heterojunctions and Potential Application in Lithium-Ion Batteries

2021 ◽  
Author(s):  
Dongyang Zhu ◽  
Qiuyu Zhang ◽  
Xiaowei Li ◽  
Yihe Zhang
Keyword(s):  
Lithium Ion Batteries ◽  
Electronic Properties ◽  
Potential Application ◽  
Lithium Ion ◽  
Structural And Electronic Properties

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.

C3N/phosphorene heterostructure: a promising anode material in lithium-ion batteries

2019 ◽  
Vol 7 (5) ◽  
pp. 2106-2113 ◽  
Author(s):  
Gen-Cai Guo ◽  
Ru-Zhi Wang ◽  
Bang-Ming Ming ◽  
Changhao Wang ◽  
Si-Wei Luo ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Electronic Properties ◽  
Anode Material ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Li Ion

C3N has attracted much attention as an anode material for lithium-ion (Li-ion) batteries, owing to its excellent mechanical and electronic properties.

Synthesis of Carambola-Like CuO via a Chemical Bath Method

2010 ◽  
Vol 148-149 ◽  
pp. 1167-1170 ◽  
Author(s):  
Jian Peng Li ◽  
Feng Qiang Sun
Keyword(s):  
Lithium Ion Batteries ◽  
Potential Application ◽  
Lithium Ion ◽  
Copper Hydroxide ◽  
Electrochemical Reactivity ◽  
Simple Chemical

By a simple chemical bath method, new carambola-like structured CuO had been fabricated in a solution composed of Cu(NO3)2, NaOH and hexamethylenetetramine (HMTA). The formation of such structure was caused by in-situ dehydration and separation of flower-like petals composed of several pieces of copper hydroxide sheets. The corresponding electrochemical reactivity of structured CuO has been investigated, which demonstrated the potential application for lithium ion batteries.

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.

Electrochemical flow-based solution–solid growth of the Cu2O nanorod array: potential application to lithium ion batteries

2014 ◽  
Vol 16 (34) ◽  
pp. 18226-18232 ◽  
Author(s):  
Jeong Ho Shin ◽  
Sun Hwa Park ◽  
Seung Min Hyun ◽  
Jeong Won Kim ◽  
Hyun Min Park ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Potential Application ◽  
Lithium Ion ◽  
Nanorod Array ◽  
Electrical Field ◽  
Template Free

Facile and template-free synthesis of the Cu2O nanorod array is realized by an electrochemical flow-based solution–solid method based on electrical field-driven filamentary anisotropy.

First Principles Study on Structural and Electronic Properties of LiFeSO4F Cathode Material for Lithium Ion Batteries

2015 ◽  
Vol 1107 ◽  
pp. 508-513 ◽  
Author(s):  
Fadhlul Wafi Badrudin ◽  
Mohd Sazwan Affendi Rasiman ◽  
M.F.M. Taib ◽  
Nur Hafiz Hussin ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
Bond Order ◽  
Lithium Ion ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

One of the fluorosulphate family cathode materials viz. LiFeSO4F is investigated by means of first principle calculation. The effects of lithium extraction on the electronic and structural properties in lithiated and delithiated phases were studied. It can be noted that the iono-covalency particularly in the M-X bond (M=transition metal, X= ligand) has played an important role to determine the redox potential instead of electronegativity. Therefore, the bond length (BL) and bond order (BO) are calculated to depict the ionic and covalent characters of the materials.

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