Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function
Abstract
MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and great promise in energy storage and many other applications. But, a complex surface chemistry and small coherence length have been obstacles in some applications of MXenes, also limiting the accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti3C2Tx MXenes (T stands for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. We present the true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed “third-generation” structure model. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical, and functional properties of Ti3C2-based MXenes. Moreover, the developed models can be employedmore »
- Authors:
-
[1];
[1];
[1];
[1];
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Drexel Univ., Philadelphia, PA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1235846
- Alternate Identifier(s):
- OSTI ID: 1286975
- Grant/Contract Number:
- AC05-00OR22725; AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 28; Journal Issue: 1; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Wesolowski, David J., Wang, Hsiu -Wen, Page, Katharine L., Naguib, Michael, and Gogotsi, Yury. Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function. United States: N. p., 2015.
Web. doi:10.1021/acs.chemmater.5b04250.
Wesolowski, David J., Wang, Hsiu -Wen, Page, Katharine L., Naguib, Michael, & Gogotsi, Yury. Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function. United States. https://doi.org/10.1021/acs.chemmater.5b04250
Wesolowski, David J., Wang, Hsiu -Wen, Page, Katharine L., Naguib, Michael, and Gogotsi, Yury. Tue .
"Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function". United States. https://doi.org/10.1021/acs.chemmater.5b04250. https://www.osti.gov/servlets/purl/1235846.
@article{osti_1235846,
title = {Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function},
author = {Wesolowski, David J. and Wang, Hsiu -Wen and Page, Katharine L. and Naguib, Michael and Gogotsi, Yury},
abstractNote = {MXenes are a recently discovered family of two-dimensional (2D) early transition metal carbides and carbonitrides, which have already shown many attractive properties and great promise in energy storage and many other applications. But, a complex surface chemistry and small coherence length have been obstacles in some applications of MXenes, also limiting the accuracy of predictions of their properties. In this study, we describe and benchmark a novel way of modeling layered materials with real interfaces (diverse surface functional groups and stacking order between the adjacent monolayers) against experimental data. The structures of three kinds of Ti3C2Tx MXenes (T stands for surface terminating species, including O, OH, and F) produced under different synthesis conditions were resolved for the first time using atomic pair distribution function obtained by high-quality neutron total scattering. We present the true nature of the material can be easily captured with the sensitivity of neutron scattering to the surface species of interest and the detailed “third-generation” structure model. The modeling approach leads to new understanding of MXene structural properties and can replace the currently used idealized models in predictions of a variety of physical, chemical, and functional properties of Ti3C2-based MXenes. Moreover, the developed models can be employed to guide the design of new MXene materials with selected surface termination and controlled contact angle, catalytic, optical, electrochemical, and other properties. Finally, we suggest that the multilevel structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.},
doi = {10.1021/acs.chemmater.5b04250},
journal = {Chemistry of Materials},
number = 1,
volume = 28,
place = {United States},
year = {Tue Dec 08 00:00:00 EST 2015},
month = {Tue Dec 08 00:00:00 EST 2015}
}
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- Zhang, Jizhen; Uzun, Simge; Seyedin, Shayan
- ACS Central Science, Vol. 6, Issue 2
pH-Dependent Distribution of Functional Groups on Titanium-Based MXenes
journal, July 2019
- Ibragimova, Rina; Puska, Martti J.; Komsa, Hannu-Pekka
- ACS Nano, Vol. 13, Issue 8
Control of MXenes’ electronic properties through termination and intercalation
journal, January 2019
- Hart, James L.; Hantanasirisakul, Kanit; Lang, Andrew C.
- Nature Communications, Vol. 10, Issue 1
Adhesion of two-dimensional titanium carbides (MXenes) and graphene to silicon
journal, July 2019
- Li, Yanxiao; Huang, Shuohan; Wei, Congjie
- Nature Communications, Vol. 10, Issue 1
First-Principles Studies of Adsorptive Remediation of Water and Air Pollutants Using Two-Dimensional MXene Materials
journal, November 2018
- Zhang, Yujuan; Zhang, Ningning; Ge, Changchun
- Materials, Vol. 11, Issue 11