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Enhanced lithiation in defective graphene
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TLDR
In this paper, the authors performed first-principle calculations based on density functional theory (DFT) to investigate adsorption of lithium (Li) on graphene with divacancy and Stone-Wales defects.About:
This article is published in Carbon.The article was published on 2014-12-01. It has received 178 citations till now. The article focuses on the topics: Graphene & Lithium.read more
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Biomass-derived mesopore-dominant porous carbons with large specific surface area and high defect density as high performance electrode materials for Li-ion batteries and supercapacitors
TL;DR: In this paper, high-defect porous carbons with high specific surface area and high defect density have been prepared through direct carbonization of cattle bones without any additional activators and templates.
Elastic Softening of Amorphous and Crystalline Li-Si Phases with Increasing Li Concentration: A First-Principles Study
TL;DR: In this paper, first-principles calculations for both amorphous and crystalline phases observed during lithiation of Si anodes were performed and the anisotropic elastic tensors as well as the homogenized Young's, shear, and bulk moduli and the Poisson's ratios were analyzed.
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Beyond Li-ion: electrode materials for sodium- and magnesium-ion batteries
TL;DR: An overview of cathode and anode materials for sodium-ion batteries, and a comprehensive summary of research on cathodes for magnesium ion batteries are provided in this article. And several common experimental discrepancies in the literature are addressed, noting the additional constraints placed on magnesium electrochemistry.
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Recent progress on graphene-analogous 2D nanomaterials: Properties, modeling and applications
TL;DR: A comprehensive review of recent progress on the properties, modeling investigations and applications of graphene-analogous 2D nanomaterials is provided in this paper, where the main modeling techniques of ab initio calculation and molecular dynamics simulation for the theoretical study of GANOMs are introduced, followed by the detailed discussion on the critical findings for each material.
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Popgraphene: a new 2D planar carbon allotrope composed of 5–8–5 carbon rings for high-performance lithium-ion battery anodes from bottom-up programming
TL;DR: In this article, a 2D planar carbon allotrope, popgraphene, was constructed via the formation of atomically precise 5-8-5 line defects in graphene by simultaneous electron irradiation.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
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
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Journal ArticleDOI
Two-dimensional gas of massless Dirac fermions in graphene
Kostya S. Novoselov,A. K. Geim,Sergey V. Morozov,Da Jiang,Mikhail I. Katsnelson,Irina V. Grigorieva,S. V. Dubonos,A. A. Firsov +7 more
TL;DR: This study reports an experimental study of a condensed-matter system (graphene, a single atomic layer of carbon) in which electron transport is essentially governed by Dirac's (relativistic) equation and reveals a variety of unusual phenomena that are characteristic of two-dimensional Dirac fermions.
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