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Unraveling the Effects of Al Doping on the Electrochemical Properties of LiNi0.5Co0.2Mn0.3O2 Using First Principles
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This article is published in Journal of The Electrochemical Society.The article was published on 2017-01-01. It has received 91 citations till now.read more
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From Surface ZrO2 Coating to Bulk Zr Doping by High Temperature Annealing of Nickel-Rich Lithiated Oxides and Their Enhanced Electrochemical Performance in Lithium Ion Batteries
Florian Schipper,Hana Bouzaglo,Mudit Dixit,Evan M. Erickson,Tina Weigel,Michael Talianker,Judith Grinblat,Larisa Burstein,Michael Schmidt,Jordan Keith Lampert,Christoph Erk,Boris Markovsky,Dan Thomas Major,Doron Aurbach +13 more
TL;DR: In this paper, the authors demonstrate the enhanced electrochemical behavior of Ni-rich material LiNi0.8Co0.1O2 (NCM811) coated with a thin ZrO2 layer.
Journal ArticleDOI
Problems and their origins of Ni-rich layered oxide cathode materials
TL;DR: In this paper, the problems and their origins of Ni-rich layered oxides are overviewed, and the solutions attempted to mitigate these problems are outlined. But, their application in practical Li-ion batteries is hindered by two essential problems of performance degradation and safety hazard over the whole life of battery.
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Ni-Rich/Co-Poor Layered Cathode for Automotive Li-Ion Batteries: Promises and Challenges
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Modified High-Nickel Cathodes with Stable Surface Chemistry Against Ambient Air for Lithium-Ion Batteries
TL;DR: It is shown that substituting a small amount of Al for Ni in the crystal lattice notably improves the chemical stability against air by limiting the formation of LiOH, Li2 CO3 , LiHCO3 , and NiO in the near-surface region.
Journal ArticleDOI
Challenges in Developing Electrodes, Electrolytes, and Diagnostics Tools to Understand and Advance Sodium-Ion Batteries
Gui-Liang Xu,Rachid Amine,Ali Abouimrane,Haiying Che,Mouad Dahbi,Zi-Feng Ma,Ismael Saadoune,Jones Alami,Wenjuan Liu Mattis,Feng Pan,Zonghai Chen,Khalil Amine,Khalil Amine +12 more
TL;DR: In this paper, a review mainly focuses on the challenging problems for the attractive battery materials (i.e., cathode, anode, and electrolytes) and summarizes the latest strategies to improve their electrochemical performance as well as presenting recent progress in operando diagnostics to disclose the physics behind the electrochemical performances and to provide guidance and approaches to design and synthesize advanced battery materials.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
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Ab initio molecular dynamics for liquid metals.
Georg Kresse,Jürgen Hafner +1 more
TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.