Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study

2020 ◽  
Vol 347 ◽  
pp. 115257
Author(s):  
Wei Hu ◽  
Hewen Wang ◽  
Wenwei Luo ◽  
Bo Xu ◽  
Chuying Ouyang
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Stability ◽  
Cathode Materials ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Li Ion Batteries ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Li Ion

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

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.

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 Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

2021 ◽  
Vol 3 (4) ◽  
Author(s):  
Long Lin ◽  
Linwei Yao ◽  
Shaofei Li ◽  
Zhengguang Shi ◽  
Kun Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Active Sites ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Strong Adsorption ◽  
Selection Of

AbstractFinding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

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.

scholarly journals A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

2017 ◽  
Vol 19 (3) ◽  
pp. 2087-2094 ◽  
Author(s):  
Simon Loftager ◽  
Juan María García-Lastra ◽  
Tejs Vegge
Keyword(s):  
Density Functional Theory ◽  
Cathode Material ◽  
Carbon Coating ◽  
Density Functional ◽  
Li Ion Battery ◽  
Density Functional Theory Study ◽  
Iron Borate ◽  
Functional Theory ◽  
Carbon Coatings ◽  
Li Ion

Density functional theory modelling shows that carbon coatings on a LiFeBO3 cathode material does not impede the Li transport in a Li-ion battery.

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