Metallic FeSe monolayer as an anode material for Li and non-Li ion batteries: a DFT study

2020 ◽  
Vol 22 (16) ◽  
pp. 8902-8912 ◽  
Author(s):  
Xiaodong Lv ◽  
Fengyu Li ◽  
Jian Gong ◽  
Jinxing Gu ◽  
Shiru Lin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electrochemical Performance ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Density Functional ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion ◽  
Density Functional Theory Computations

By means of density functional theory computations, we explored the electrochemical performance of an FeSe monolayer as an anode material for lithium and non-lithium ion batteries (LIBs and NLIBs).

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.

Improved electrochemical performance of 2D accordion-like MnV2O6 nanosheets as anode materials for Li-ion batteries

2020 ◽  
Vol 49 (6) ◽  
pp. 1794-1802 ◽  
Author(s):  
Xiaoyu Zhang ◽  
Xinjian Li ◽  
Fuyi Jiang ◽  
Wei Du ◽  
Chuanxin Hou ◽  
...  
Keyword(s):  
Electrochemical Performance ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Anode Materials ◽  
Specific Capacity ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Theoretical Specific Capacity ◽  
Constituent Elements

MnV2O6 is a promising anode material for lithium ion batteries with high theoretical specific capacity, abundant reserves and inexpensive constituent elements.

Effect of surface modification on electrochemical performance of nano-sized Si as an anode material for Li-ion batteries

RSC Advances ◽  
2016 ◽  
Vol 6 (41) ◽  
pp. 34715-34723 ◽  
Author(s):  
Chao Li ◽  
Tongfei Shi ◽  
Decheng Li ◽  
Hideyuki Yoshitake ◽  
Hongyu Wang
Keyword(s):  
Surface Modification ◽  
Electrochemical Performance ◽  
Lithium Ion Batteries ◽  
Anode Material ◽  
Anode Materials ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Effect Of Surface

Silicon is one of the most promising anode materials for lithium-ion batteries.

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.

Density functional theory prediction of Mg3N2 as a high-performance anode material for Li-ion batteries

2019 ◽  
Vol 21 (13) ◽  
pp. 7053-7060 ◽  
Author(s):  
Lixin Xiong ◽  
Junping Hu ◽  
Sicheng Yu ◽  
Musheng Wu ◽  
Bo Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Anode Material ◽  
High Performance ◽  
Density Functional ◽  
High Capacity ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
2D Material ◽  
Li Ion

We predict that a novel graphene-like 2D material (g-Mg3N2) can serve as a LIB anode with super high capacity.

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.

scholarly journals Application of DFT-based machine learning for developing molecular electrode materials in Li-ion batteries

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39414-39420 ◽  
Author(s):  
Omar Allam ◽  
Byung Woo Cho ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
High Throughput Screening ◽  
Density Functional ◽  
Electrode Materials ◽  
Screening Method ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Learning Framework ◽  
Li Ion

In this study, we utilize a density functional theory-machine learning framework to develop a high-throughput screening method for designing new molecular electrode materials.

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