Journal ArticleDOI
Theoretical Investigation of 2D Layered Materials as Protective Films for Lithium and Sodium Metal Anodes
Hongzhen Tian,Zhi Wei Seh,Kai Yan,Zhongheng Fu,Peng Tang,Yingying Lu,Ruifeng Zhang,Dominik Legut,Yi Cui,Yi Cui,Qianfan Zhang +10 more
TLDR
In this article, the authors explore using first-principles computations the key factors that determine the properties and feasibility of various 2D layered PFs, including defect pattern, crystalline structure, bond length, and metal proximity effect, and perform the simulations on both aspects of Li+ (Na+) ion diffusion property and mechanical stability.Abstract:
Rechargeable batteries based on lithium (sodium) metal anodes have been attracting increasing attention due to their high capacity and energy density, but the implementation of lithium (sodium) metal anode still faces many challenges, such as low Coulombic efficiency and dendrites growth. Layered materials have been used experimentally as protective films (PFs) to address these issues. In this work, the authors explore using first-principles computations the key factors that determine the properties and feasibility of various 2D layered PFs, including the defect pattern, crystalline structure, bond length, and metal proximity effect, and perform the simulations on both aspects of Li+ (Na+) ion diffusion property and mechanical stability. It is found that the introduction of defect, the increase in bond length, and the proximity effect by metal can accelerate the transfer of Li+ (Na+) ion and improve the ionic conductivity, but all of them make negative influences on the stiffness of materials against the suppression of dendrite growth and weaken both critical strains and critical stress. The results provide new insight into the interaction mechanism between Li+ (Na+) ions and PF materials at the atomic level and shed light onto exploring a variety of layered PF materials in metal anode battery systems.read more
Citations
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Journal ArticleDOI
Protected Lithium-Metal Anodes in Batteries: From Liquid to Solid
TL;DR: The approaches to protect Li-metal anodes from liquid batteries to solid-state batteries are outlined and analyzed in detail and perspectives regarding the strategies for developing Li- metal anodes are discussed to facilitate the practical application ofLi-metal batteries.
Journal ArticleDOI
Sodium Metal Anodes: Emerging Solutions to Dendrite Growth
TL;DR: The metal anode is the essential component of emerging energy storage systems such as sodium sulfur and sodium selenium, which are discussed as example full-cell applications.
Journal ArticleDOI
Applications of Phosphorene and Black Phosphorus in Energy Conversion and Storage Devices
Jinbo Pang,Alicja Bachmatiuk,Yin Yin,Barbara Trzebicka,Liang Zhao,Lei Fu,Rafael G. Mendes,Rafael G. Mendes,Thomas Gemming,Zhongfan Liu,Zhongfan Liu,Mark H. Rümmeli +11 more
Journal ArticleDOI
Recent developments and insights into the understanding of Na metal anodes for Na-metal batteries
TL;DR: In this paper, a review article focuses on the recent developments of Na metal anodes, including insight into the fundamental understanding of its electrochemical processes, novel characterization methods, approaches for protecting the anode and future perspectives.
Journal ArticleDOI
Layered Transition Metal Dichalcogenide-Based Nanomaterials for Electrochemical Energy Storage.
TL;DR: In order to improve the electrochemical performance of various kinds of rechargeable batteries, such as lithium-ion batteries, lithium-sulfur batteries, sodium- ion batteries, and other types of emerging batteries, the strategies for the design and fabrication of layered TMD-based electrode materials are discussed.
References
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Georg Kresse,Jürgen Furthmüller +1 more
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Journal ArticleDOI
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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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Inhomogeneous Electron Gas
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TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.