2D Materials, volume 5, issue 4, pages 45004
Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study
1
Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO 65409, United States of America
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2
Department of Mechanical Engineering, Colorado School of Mines, Golden, CO 40801, United States of America
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Publication type: Journal Article
Publication date: 2018-07-13
General Chemistry
Condensed Matter Physics
General Materials Science
Mechanical Engineering
Mechanics of Materials
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.
Citations by journals
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Citations by publishers
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Elsevier
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Zhang N. et al. Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study // 2D Materials. 2018. Vol. 5. No. 4. p. 45004.
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Zhang N., Hong Yu., Yazdanparast S., Asle Zaeem M. Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study // 2D Materials. 2018. Vol. 5. No. 4. p. 45004.
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TY - JOUR
DO - 10.1088/2053-1583/aacfb3
UR - https://doi.org/10.1088%2F2053-1583%2Faacfb3
TI - Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study
T2 - 2D Materials
AU - Zhang, Ning
AU - Hong, Yu
AU - Yazdanparast, Sanaz
AU - Asle Zaeem, Mohsen
PY - 2018
DA - 2018/07/13 00:00:00
PB - IOP Publishing
SP - 45004
IS - 4
VL - 5
SN - 2053-1583
ER -
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@article{2018_Zhang
author = {Ning Zhang and Yu Hong and Sanaz Yazdanparast and Mohsen Asle Zaeem},
title = {Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study},
journal = {2D Materials},
year = {2018},
volume = {5},
publisher = {IOP Publishing},
month = {jul},
url = {https://doi.org/10.1088%2F2053-1583%2Faacfb3},
number = {4},
pages = {45004},
doi = {10.1088/2053-1583/aacfb3}
}
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Zhang, Ning, et al. “Superior structural, elastic and electronic properties of 2D titanium nitride MXenes over carbide MXenes: a comprehensive first principles study.” 2D Materials, vol. 5, no. 4, Jul. 2018, p. 45004. https://doi.org/10.1088%2F2053-1583%2Faacfb3.