Journal ArticleDOI
S-functionalized MXenes as electrode materials for Li-ion batteries
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TLDR
In this paper, the structural and energy storage properties of Li-ion batteries were investigated using density functional theory and showed that an exchange reaction is possible with substitution by S groups and a substantially reduced diffusion barrier.About:
This article is published in Applied Materials Today.The article was published on 2016-12-01. It has received 82 citations till now. The article focuses on the topics: MXenes & Diffusion barrier.read more
Citations
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Applications of 2D MXenes in energy conversion and storage systems
Jinbo Pang,Rafael G. Mendes,Rafael G. Mendes,Alicja Bachmatiuk,Alicja Bachmatiuk,Alicja Bachmatiuk,Liang Zhao,Huy Q. Ta,Thomas Gemming,Hong Liu,Hong Liu,Zhongfan Liu,Zhongfan Liu,Mark H. Rümmeli,Mark H. Rümmeli,Mark H. Rümmeli +15 more
TL;DR: The potential of MXenes for the photocatalytic degradation of organic pollutants in water, such as dye waste, is addressed, along with their promise as catalysts for ammonium synthesis from nitrogen.
Journal ArticleDOI
Electronic properties and applications of MXenes: a theoretical review
TL;DR: In this paper, a review highlights the computational attempts that have been made to understand the physics and chemistry of this very promising family of advanced two-dimensional materials, and to exploit their novel and exceptional properties for electronic and energy harvesting applications.
Journal ArticleDOI
Clay-Inspired MXene-Based Electrochemical Devices and Photo-Electrocatalyst: State-of-the-Art Progresses and Challenges.
TL;DR: This review provides an overview of the fundamental properties and synthesis routes of pure MXene, functionalized MXene and their hybrids, highlights the state-of-the-art progresses of MXene-based applications with respect to supercapacitors, batteries, electrocatalysis and photocatalysis, and presents the challenges and prospects in the burgeoning field.
Journal ArticleDOI
Electronic properties and applications of MXenes: a theoretical review
TL;DR: In this paper, a review highlights the computational attempts that have been made to understand the physics and chemistry of this very promising family of advanced two-dimensional materials, and to exploit their novel and exceptional properties for electronic and energy harvesting applications.
Journal ArticleDOI
A General Atomic Surface Modification Strategy for Improving Anchoring and Electrocatalysis Behavior of Ti 3 C 2 T 2 MXene in Lithium-Sulfur Batteries.
Dashuai Wang,Fei Li,Ruqian Lian,Jing Xu,Jing Xu,Dongxiao Kan,Yanhui Liu,Gang Chen,Yury Gogotsi,Yury Gogotsi,Yingjin Wei +10 more
TL;DR: The advantages of Ti3C2T2 host material could be well retained even at high S loading, suggesting the potential of surface-modified MXene for confining sulfur in Li-S battery cathodes.
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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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
The electronic properties of graphene
TL;DR: In this paper, the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations, are discussed.
Journal ArticleDOI
Two-dimensional atomic crystals
Kostya S. Novoselov,Da Jiang,Fred Schedin,Timothy J. Booth,V. V. Khotkevich,Sergey V. Morozov,Andre K. Geim +6 more
TL;DR: By using micromechanical cleavage, a variety of 2D crystals including single layers of boron nitride, graphite, several dichalcogenides, and complex oxides are prepared and studied.
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Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer
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