Resolving the structure of Ti3C2Tx MXenes through multilevel structural modeling of the atomic pair distribution function

Wesolowski, David J.; Wang, Hsiu -Wen; Page, Katharine L.; Naguib, Michael; Gogotsi, Yury

doi:10.1021/acs.chemmater.5b04250

Title: Resolving the structure of Ti₃C₂T_x MXenes through multilevel structural modeling of the atomic pair distribution function

Journal Article · Tue Dec 08 00:00:00 EST 2015 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b04250· OSTI ID:1235846

^[1];

^[1]; Gogotsi, Yury ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Drexel Univ., Philadelphia, PA (United States)

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 Ti₃C₂T_x 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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357

OSTI ID:: 1235846

Alternate ID(s):: OSTI ID: 1286975

Journal Information:: Chemistry of Materials, Vol. 28, Issue 1; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 257 works

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Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two‐Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study Xu, Kui; Lin, Zifeng; Merlet, Céline ChemSusChem, Vol. 11, Issue 12 https://doi.org/10.1002/cssc.201702068	journal	January 2018
A suite-level review of the neutron powder diffraction instruments at Oak Ridge National Laboratory Calder, S.; An, K.; Boehler, R. Review of Scientific Instruments, Vol. 89, Issue 9 https://doi.org/10.1063/1.5033906	journal	September 2018
Tracking Ionic Rearrangements and Interpreting Dynamic Volumetric Changes in Two‐Dimensional Metal Carbide Supercapacitors: A Molecular Dynamics Simulation Study Xu, Kui; Lin, Zifeng; Merlet, Céline ChemSusChem, Vol. 11, Issue 12 https://doi.org/10.1002/cssc.201801285	journal	March 2018
Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti3C2T2 and V2CT2 MXenes multilayers Caffrey, Nuala M. arXiv https://doi.org/10.48550/arxiv.1807.01596	text	January 2018
Effect of Surface Termination on the Lattice Thermal Conductivity of Monolayer Ti3C2Tz MXenes Gholivand, Hamed; Fuladi, Shadi; Hemmat, Zahra arXiv https://doi.org/10.48550/arxiv.1902.07258	text	January 2019
Multifunctional Pure MXene Fiber from Liquid Crystals of Only Water and MXene Naguib, Michael ACS Central Science, Vol. 6, Issue 3 https://doi.org/10.1021/acscentsci.0c00180	journal	March 2020
Additive-Free MXene Liquid Crystals and Fibers Zhang, Jizhen; Uzun, Simge; Seyedin, Shayan ACS Central Science, Vol. 6, Issue 2 https://doi.org/10.1021/acscentsci.9b01217	journal	February 2020
pH-Dependent Distribution of Functional Groups on Titanium-Based MXenes Ibragimova, Rina; Puska, Martti J.; Komsa, Hannu-Pekka ACS Nano, Vol. 13, Issue 8 https://doi.org/10.1021/acsnano.9b03511	journal	July 2019
First-Principles Studies of Adsorptive Remediation of Water and Air Pollutants Using Two-Dimensional MXene Materials Zhang, Yujuan; Zhang, Ningning; Ge, Changchun Materials, Vol. 11, Issue 11 https://doi.org/10.3390/ma11112281	journal	November 2018

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