Computational framework for a systematic investigation of anionic redox process in Li-rich compounds
出版年份 2020 全文链接
标题
Computational framework for a systematic investigation of anionic redox process in Li-rich compounds
作者
关键词
-
出版物
npj Computational Materials
Volume 6, Issue 1, Pages -
出版商
Springer Science and Business Media LLC
发表日期
2020-05-29
DOI
10.1038/s41524-020-0335-4
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- An investigation of the structural properties of Li and Na fast ion conductors using high-throughput bond-valence calculations and machine learning
- (2019) Nebil A. Katcho et al. JOURNAL OF APPLIED CRYSTALLOGRAPHY
- Unified picture of anionic redox in Li/Na-ion batteries
- (2019) Mouna Ben Yahia et al. NATURE MATERIALS
- Computational Investigation and Experimental Realization of Disordered High-Capacity Li-Ion Cathodes Based on Ni Redox
- (2019) Huiwen Ji et al. CHEMISTRY OF MATERIALS
- CLEASE: a versatile and user-friendly implementation of cluster expansion method
- (2019) Jin Hyun Chang et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Manganese oxidation as the origin of the anomalous capacity of Mn-containing Li-excess cathode materials
- (2019) Maxwell D. Radin et al. Nature Energy
- Charge Transport in Alkali-Metal Superoxides: A Systematic First-Principles Study
- (2019) Nicolai Rask Mathiesen et al. CHEMISTRY OF MATERIALS
- Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxides
- (2018) Vladimir Tripkovic et al. Journal of Physical Chemistry C
- First-principles supercell calculations of small polarons with proper account for long-range polarization effects
- (2018) Sebastian Kokott et al. NEW JOURNAL OF PHYSICS
- Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries
- (2018) Gaurav Assat et al. Nature Energy
- Synthesis of carbon coated Li2MnO3 cathode material with enhanced rate capability for lithium-ion batteries
- (2018) Lilong Xiong et al. SOLID STATE IONICS
- Density Functional Theory Study of Redox Potential Shifts in LixMnyFe1–yPO4 Battery Electrodes
- (2018) Simon Loftager et al. Journal of Physical Chemistry C
- Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional
- (2018) Arup Chakraborty et al. npj Computational Materials
- Material design of high-capacity Li-rich layered-oxide electrodes: Li2MnO3 and beyond
- (2017) Soo Kim et al. Energy & Environmental Science
- Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries
- (2017) Y. Xie et al. Energy & Environmental Science
- Enhanced electrochemical performances of Li2MnO3 cathode materials by Al doping
- (2017) Yanhong Xiang et al. IONICS
- Review on anionic redox for high-capacity lithium- and sodium-ion batteries
- (2017) Chenglong Zhao et al. JOURNAL OF PHYSICS D-APPLIED PHYSICS
- The atomic simulation environment—a Python library for working with atoms
- (2017) Ask Hjorth Larsen et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- New allotropes of Li2MnO3 as cathode materials with better cycling performance predicted in high pressure synthesis
- (2017) Shuo Wang et al. Journal of Materials Chemistry A
- Oxygen activity and peroxide formation as charge compensation mechanisms in Li2MnO3
- (2017) Anika Marusczyk et al. Journal of Materials Chemistry A
- Ror2 signaling regulates Golgi structure and transport through IFT20 for tumor invasiveness
- (2017) Michiru Nishita et al. Scientific Reports
- Lithium Extraction Mechanism in Li-Rich Li2MnO3 Involving Oxygen Hole Formation and Dimerization
- (2016) Hungru Chen et al. CHEMISTRY OF MATERIALS
- AiiDA: automated interactive infrastructure and database for computational science
- (2016) Giovanni Pizzi et al. COMPUTATIONAL MATERIALS SCIENCE
- The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries
- (2016) M. Saubanère et al. Energy & Environmental Science
- Functional Independent Scaling Relation for ORR/OER Catalysts
- (2016) Rune Christensen et al. Journal of Physical Chemistry C
- The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials
- (2016) Dong-Hwa Seo et al. Nature Chemistry
- Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
- (2016) Jianwei Sun et al. Nature Chemistry
- Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen
- (2016) Kun Luo et al. Nature Chemistry
- Anionic redox processes for electrochemical devices
- (2016) A. Grimaud et al. NATURE MATERIALS
- Evidence of reversible oxygen participation in anomalously high capacity Li- and Mn-rich cathodes for Li-ion batteries
- (2016) Shoaib Muhammad et al. Nano Energy
- Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations
- (2015) Rune Christensen et al. Journal of Physical Chemistry C
- Multiple Redox Modes in the Reversible Lithiation of High-Capacity, Peierls-Distorted Vanadium Sulfide
- (2015) Sylvia Britto et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- First-charge instabilities of layered-layered lithium-ion-battery materials
- (2015) Jason R. Croy et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Strongly Constrained and Appropriately Normed Semilocal Density Functional
- (2015) Jianwei Sun et al. PHYSICAL REVIEW LETTERS
- Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries
- (2015) E. McCalla et al. SCIENCE
- Towards low-cost, high energy density Li2MnO3 cathode materials
- (2015) Xin Dong et al. Journal of Materials Chemistry A
- Structural and Chemical Evolution of the Layered Li-Excess Li x MnO3 as a Function of Li Content from First-Principles Calculations
- (2014) Eunseok Lee et al. Advanced Energy Materials
- High Performance Li2Ru1–yMnyO3 (0.2 ≤ y ≤ 0.8) Cathode Materials for Rechargeable Lithium-Ion Batteries: Their Understanding
- (2013) M. Sathiya et al. CHEMISTRY OF MATERIALS
- DFT+U Study of Polaronic Conduction in Li2O2 and Li2CO3: Implications for Li–Air Batteries
- (2013) J. M. Garcia-Lastra et al. Journal of Physical Chemistry C
- Reversible anionic redox chemistry in high-capacity layered-oxide electrodes
- (2013) M. Sathiya et al. NATURE MATERIALS
- Structural Changes in Li2MnO3Cathode Material for Li-Ion Batteries
- (2013) Jatinkumar Rana et al. Advanced Energy Materials
- Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
- (2013) Anubhav Jain et al. APL Materials
- Formation of the Spinel Phase in the Layered Composite Cathode Used in Li-Ion Batteries
- (2012) Meng Gu et al. ACS Nano
- Density Functional Investigation on Li2MnO3
- (2012) Ruijuan Xiao et al. CHEMISTRY OF MATERIALS
- AFLOW: An automatic framework for high-throughput materials discovery
- (2012) Stefano Curtarolo et al. COMPUTATIONAL MATERIALS SCIENCE
- Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
- (2012) Shyue Ping Ong et al. COMPUTATIONAL MATERIALS SCIENCE
- Detailed Studies of a High-Capacity Electrode Material for Rechargeable Batteries, Li2MnO3−LiCo1/3Ni1/3Mn1/3O2
- (2011) Naoaki Yabuuchi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Comparison of small polaron migration and phase separation in olivine LiMnPO4and LiFePO4using hybrid density functional theory
- (2011) Shyue Ping Ong et al. PHYSICAL REVIEW B
- Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations
- (2010) Kristin Persson et al. PHYSICAL REVIEW B
- Charge self-regulation upon changing the oxidation state of transition metals in insulators
- (2008) Hannes Raebiger et al. NATURE
- Magnetism from2pstates in alkaline earth monoxides: Trends with varying N impurity concentration
- (2008) V. Pardo et al. PHYSICAL REVIEW B
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