Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study
Ning Zhang,Yu Hong,Sanaz Yazdanparast,Mohsen Asle Zaeem,Mohsen Asle Zaeem +4 more
- Vol. 5, Iss: 4, pp 045004
TLDR
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine and functionalized MXenes (Tin+1Cn/Tin + 1Nn) are investigated by density functional theory calculations as discussed by the authors.Abstract:
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: –F, –O and –OH, n = 1, 2, 3) are investigated by density functional theory calculations. Carbide-based MXenes possess larger lattice constants and monolayer thicknesses than nitride-based MXenes. The in-plane Young's moduli of Tin+1Nn are larger than those of Tin+1Cn, whereas in both systems they decrease with the increase of the monolayer thickness. Cohesive energy calculations indicate that MXenes with a larger monolayer thickness have a better structural stability. Adsorption energy calculations imply that Tin+1Nn have stronger preference to adhere to the terminal groups, which suggests more active surfaces for nitride-based MXenes. More importantly, nearly free electron states are observed to exist outside the surfaces of –OH functionalized carbide/nitride based MXenes, especially in Tin+1Nn(OH)2, which provide almost perfect transmission channels without nuclear scattering for electron transport. The overall electrical conductivity of nitride-based MXenes is determined to be higher than that of carbide-based MXenes. The exceptional properties of titanium nitride-based MXenes, including strong surface adsorption, high elastic constant and Young's modulus, and good metallic conductivity, make them promising materials for catalysis and energy storage applications.read more
Citations
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The world of two-dimensional carbides and nitrides (MXenes)
TL;DR: A forward-looking review of the field of 2D carbides and nitrides can be found in this article, where the challenges to be addressed and research directions that will deepen the fundamental understanding of the properties of MXenes and enable their hybridization with other 2D materials in various emerging technologies are discussed.
Journal ArticleDOI
Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes
Vladislav Kamysbayev,Alexander S. Filatov,Huicheng Hu,Xue Rui,Francisco Lagunas,Di Wang,Robert F. Klie,Dmitri V. Talapin,Dmitri V. Talapin +8 more
TL;DR: Successful synthesis of MXenes with oxygen, imido, sulfur, chlorine, selenium, bromine, and tellurium surface terminations, as well as bare MXenes (no surface termination), was demonstrated.
Journal ArticleDOI
Synthesis, structure, properties and applications of MXenes: Current status and perspectives
TL;DR: In this article, the most relevant fundamental and technological aspects of MXenes, ranging from structural and electronic characteristics of these compounds, their relevant properties and potential applications and devices, are discussed.
Journal ArticleDOI
Advances in the Synthesis of 2D MXenes.
TL;DR: In this paper, the critical synthesis aspects and the operating conditions that influence the physical and chemical characteristics of 2D transition metal carbides, nitrides, and carbonitrides are discussed in detail.
Journal ArticleDOI
Hydrolysis of 2D Transition-Metal Carbides (MXenes)in Colloidal Solutions
Shuohan Huang,Vadym Mochalin +1 more
TL;DR: It is shown that water and related processes of MXene hydrolysis play the main role in the phenomena leading to complete transformations of 2D titanium carbide MXenes into titania in aqueous environments.
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