Impact of High Valence State Cation Ti/Ta Surface Doping on the Stabilization of Spinel LiNi0.5 Mn1.5 O4 Cathode Materials: A Systematic Density Functional Theory Investigation

2018 ◽  
Vol 5 (12) ◽  
pp. 1800077 ◽  
Author(s):  
Yuyang Chen ◽  
Liubin Ben ◽  
Bin Chen ◽  
Wenwu Zhao ◽  
Xuejie Huang
Keyword(s):  
Density Functional Theory ◽  
Cathode Materials ◽  
Valence State ◽  
Density Functional ◽  
Functional Theory ◽  
Surface Doping ◽  
High Valence State

scholarly journals Theoretical Study on Influence of Cobalt Oxides Valence State Change for C6H5COOH Pyrolysis

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 197
Author(s):  
Si-Mei Fu ◽  
Yue Zhao ◽  
Jiang-Tao Liu ◽  
Wen-Sheng Liang ◽  
Gang-Sen Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Valence State ◽  
Energy Barrier ◽  
Density Functional ◽  
Model Compound ◽  
Theoretical Study ◽  
Cobalt Oxides ◽  
State Change ◽  
Pyrolysis Process ◽  
Functional Theory

Benzoic acid (C6H5COOH) is selected as coal-based model compound with Co compounds (Co3O4, CoO and Co) as the catalysts, and the influence of the valence state change of the catalyst for pyrolysis process is investigated using density functional theory (DFT). DFT results shows that the highest energy barrier of C6H5COOH pyrolysis is in the following order: Ea(CoO) <Ea(Co3O4) <Ea(no catalyst) <Ea(Co). In general, Co3O4 catalyst accelerates C6H5COOH pyrolysis. Then, the catalytic activity further increases when Co3O4 is reduced to CoO. Finally, Co shows no activity for C6H5COOH pyrolysis due to the reduction of CoO to metallic Co.

scholarly journals Mitigating oxygen release in anionic-redox-active cathode materials by cationic substitution through rational design

2018 ◽  
Vol 6 (47) ◽  
pp. 24651-24659 ◽  
Author(s):  
Thomas A. Wynn ◽  
Chengcheng Fang ◽  
Minghao Zhang ◽  
Haodong Liu ◽  
Daniel M. Davies ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Cathode Materials ◽  
Density Functional ◽  
Rational Design ◽  
Oxygen Release ◽  
Functional Theory ◽  
Layered Oxide ◽  
Substitutional Doping ◽  
Redox Active ◽  
Cationic Substitution

Density functional theory is coupled with experiment to explore the ability of substitutional doping to improve oxygen stability in Li-rich layered oxide bulk.

Influence of the valence state change of iron oxidation for pyrolysis by using density functional theory

2019 ◽  
Vol 478 ◽  
pp. 313-318 ◽  
Author(s):  
Yue Zhao ◽  
Jiang-Tao Liu ◽  
Wen-Sheng Liang ◽  
Wei Huang ◽  
Zhi-Jun Zuo
Keyword(s):  
Density Functional Theory ◽  
Valence State ◽  
Density Functional ◽  
Iron Oxidation ◽  
State Change ◽  
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

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.

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