Ab initio study of doping effects on LiMnO2 and Li2MnO3 cathode materials for Li-ion batteries

2015 ◽  
Vol 3 (16) ◽  
pp. 8489-8500 ◽  
Author(s):  
Fantai Kong ◽  
Roberto C. Longo ◽  
Min-Sik Park ◽  
Jaegu Yoon ◽  
Dong-Hee Yeon ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phase Stability ◽  
Cathode Materials ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Doping Effects ◽  
Li Ion

The influence of 10 cationic (Mg, Ti, V, Nb, Fe, Ru, Co, Ni, Cu and Al) and 2 anionic (N and F) dopants on the phase stability, redox potential, ionic and electronic conductivity of both Li2MnO3 and LiMnO2 phases have been investigated using density functional theory.

Density Functional Theory Investigation of Mixed Transition Metals in Olivine and Tavorite Cathode Materials for Li-Ion Batteries

2020 ◽  
Vol 12 (14) ◽  
pp. 16376-16386 ◽  
Author(s):  
Muhammad Hilmy Alfaruqi ◽  
Seokhun Kim ◽  
Sohyun Park ◽  
Seulgi Lee ◽  
Jun Lee ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Cathode Materials ◽  
Density Functional ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Li Ion ◽  
Mixed Transition

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 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).

scholarly journals Energetics of Li+ Coordination with Asymmetric Anions in Ionic Liquids by Density Functional Theory

2021 ◽  
Vol 9 ◽  
Author(s):  
Drace Penley ◽  
Stephen P. Vicchio ◽  
Rachel B. Getman ◽  
Burcu Gurkan
Keyword(s):  
Density Functional Theory ◽  
Transport Mechanism ◽  
Density Functional ◽  
Structural Heterogeneity ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Hopping Transport ◽  
Dissociation Energies ◽  
Li Ion ◽  
The Individual

The energetics, coordination, and Raman vibrations of Li solvates in ionic liquid (IL) electrolytes are studied with density functional theory (DFT). Li+ coordination with asymmetric anions of cyano(trifluoromethanesulfonyl)imide ([CTFSI]) and (fluorosulfonyl)(trifluoro-methanesulfonyl)imide ([FTFSI]) is examined in contrast to their symmetric analogs of bis(trifluoromethanesulfonyl)imide ([TFSI]), bis(fluorosulfonyl)imide ([FSI]), and dicyanamide ([DCA]). The dissociation energies that can be used to describe the solvation strength of Li+ are calculated on the basis of the energetics of the individual components and the Li solvate. The calculated dissociation energies are found to be similar for Li+-[FTFSI], Li+-[TFSI], and Li+-[FSI] where only Li+-O coordination exists. Increase in asymmetry and anion size by fluorination on one side of the [TFSI] anion does not result in significant differences in the dissociation energies. On the other hand, with [CTFSI], both Li+-O and Li+-N coordination are present, and the Li solvate has smaller dissociation energy than the solvation by [DCA] alone, [TFSI] alone, or a 1:1 mixture of [DCA]/[TFSI] anions. This finding suggests that the Li+ solvation can be weakened by asymmetric anions that promote competing coordination environments through enthalpic effects. Among the possible Li solvates of (Li[CTFSI]n)−(n−1), where n = 1, 2, 3, or 4, (Li[CTFSI]2)−1 is found to be the most stable with both monodentate and bidentate bonding possibilities. Based on this study, we hypothesize that the partial solvation and weakened solvation energetics by asymmetric anions may increase structural heterogeneity and fluctuations in Li solvates in IL electrolytes. These effects may further promote the Li+ hopping transport mechanism in concentrated and multicomponent IL electrolytes that is relevant to Li-ion batteries.

Carrier and Transition Metals (M = Nb, Cr and Fe) Doping Effects on Structure and Electronic Structure in Spinel Li4Ti5O12 Compounds

2020 ◽  
Vol 310 ◽  
pp. 88-95
Author(s):  
Lkhagvajav Sarantuya ◽  
Namsrai Tsogbadrakh ◽  
Galsan Sevjidsuren ◽  
Pagvajav Altantsog
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Electronic Conductivity ◽  
Generalized Gradient ◽  
Promising Candidate ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Doping Effects ◽  
Li Ion ◽  
Projector Augmented Wave

Spinel Li4Ti5O12 (LTO) is one of the most promising candidate anode material for Li-ion battery (LIB) known, as zero strain material, it has poor intrinsic electronic properties. In order to enhance it, we have investigated effect of doping on electronic conductivity of spinel LTO phase structure. We consider the carrier and transition metal doping effect on structure and electronic structure of spinel LTO. It is shown that the doping can improve the electronic conduction of spinel LTO. Our calculations were based on the projector augmented wave (PAW) method with the generalized gradient approximation (GGA+U+J0) including the Hubbard U parameter for exchange correlation functional within the framework of density functional theory (DFT).

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