Journal ArticleDOI
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
Qing Tang,Zhen Zhou,Panwen Shen +2 more
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TLDR
The exceptional properties, including good electronic conductivity, fast Li diffusion, low operating voltage, and high theoretical Li storage capacity, make Ti(3)C(2) MXene a promising anode material for Li ion batteries.Abstract:
Density functional theory (DFT) computations were performed to investigate the electronic properties and Li storage capability of Ti3C2, one representative MXene (M represents transition metals, and X is either C or/and N) material, and its fluorinated and hydroxylated derivatives. The Ti3C2 monolayer acts as a magnetic metal, while its derived Ti3C2F2 and Ti3C2(OH)2 in their stable conformations are semiconductors with small band gaps. Li adsorption forms a strong Coulomb interaction with Ti3C2-based hosts but well preserves its structural integrity. The bare Ti3C2 monolayer exhibits a low barrier for Li diffusion and high Li storage capacity (up to Ti3C2Li2 stoichiometry). The surface functionalization of F and OH blocks Li transport and decreases Li storage capacity, which should be avoided in experiments. The exceptional properties, including good electronic conductivity, fast Li diffusion, low operating voltage, and high theoretical Li storage capacity, make Ti3C2 MXene a promising anode material for...read more
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2D metal carbides and nitrides (MXenes) for energy storage
TL;DR: More than twenty 2D carbides, nitrides and carbonitrides of transition metals (MXenes) have been synthesized and studied, and dozens more predicted to exist.
Journal ArticleDOI
25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials
TL;DR: In this article, a new family of two-dimensional early transition metal carbides and carbonitrides, called MXenes, was discovered and a detailed outlook for future research on MXenes is also presented.
Journal ArticleDOI
Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance
TL;DR: This capacitance report reports a method of producing two-dimensional titanium carbide ‘clay’ using a solution of lithium fluoride and hydrochloric acid that offers a much faster route to film production as well as the avoidance of handling hazardous concentrated hydrofluoric acid.
Journal ArticleDOI
Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide
Maria R. Lukatskaya,Olha Mashtalir,Chang E. Ren,Yohan Dall'Agnese,Patrick Rozier,Pierre-Louis Taberna,Michael Naguib,Patrice Simon,Patrice Simon,Michel W. Barsoum,Yury Gogotsi +10 more
TL;DR: This study demonstrates the spontaneous intercalation of cations from aqueous salt solutions between two-dimensional (2D) Ti3C2 MXene layers, and provides a basis for exploring a large family of 2D carbides and carbonitrides in electrochemical energy storage applications using single- and multivalent ions.
Journal ArticleDOI
Intercalation and delamination of layered carbides and carbonitrides
Olha Mashtalir,Michael Naguib,Vadym Mochalin,Yohan Dall'Agnese,Min Heon,Michel W. Barsoum,Yury Gogotsi +6 more
TL;DR: Intercalation of hydrazine, and its co-intercalation with N,N-dimethylformamide, resulted in increases of the c-lattice parameters of surface functionalized f-Ti3C2, from 19.5 to 25.48 and 26.8 Å, respectively.
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