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.

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.

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).

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...

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.

Halogen-doping in LiCoO2 cathode materials for Li-ion batteries: insights from ab initio calculations

RSC Advances ◽  
2015 ◽  
Vol 5 (130) ◽  
pp. 107326-107332 ◽  
Author(s):  
Guobao Li ◽  
Si Zhou ◽  
Peng Wang ◽  
Jijun Zhao
Keyword(s):  
Density Functional Theory ◽  
Cathode Materials ◽  
Electrode Potential ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Li Ion ◽  
Halogen Doping

Using density functional theory calculations, we investigate the effects of halogen doping on the structural stability, electronic state, electrode potential, and Li diffusion behavior of LiCoO2 systems.

scholarly journals Lithium storage on carbon nitride, graphenylene and inorganic graphenylene

2016 ◽  
Vol 18 (21) ◽  
pp. 14205-14215 ◽  
Author(s):  
Marlies Hankel ◽  
Debra J. Searles
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Nitride ◽  
Storage Capacity ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Lithium Storage ◽  
Functional Theory ◽  
Ion Storage ◽  
Li Ion

We present results of density functional theory calculations on the lithium (Li) ion storage capacity of three different two dimensional porous graphene-like membranes.

scholarly journals Nanoribbons with Non-Alternant Topology from Fusion of Polyazulene: Carbon Allotropes Beyond Graphene

2019 ◽  
Author(s):  
Qitang Fan ◽  
Daniel Martin-Jimenez ◽  
Daniel Ebeling ◽  
Claudio K. Krug ◽  
Lea Brechmann ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Scanning Probe ◽  
Two Dimensional ◽  
Reaction Step ◽  
Functional Theory ◽  
Carbon Allotropes ◽  
Temperature Scanning

Various two-dimensional (2D) carbon allotropes with non-alternant topologies, such as pentaheptites and phagraphene, have been proposed. Predictions indicate that these metastable carbon polymorphs, which contain odd-numbered rings, possess unusual (opto)electronic properties. However, none of these materials has been achieved experimentally due to synthetic challenges. In this work, by using on-surface synthesis, nanoribbons of the non-alternant graphene allotropes, phagraphene and tetra-penta-hepta(TPH)-graphene have been obtained by dehydrogenative C-C coupling of 2,6-polyazulene chains. These chains were formed in a preceding reaction step via on-surface Ullmann coupling of 2,6-dibromoazulene. Low-temperature scanning probe microscopies with CO-functionalized tip and density functional theory calculations have been used to elucidate their structural properties. <br>

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