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 · 07 December 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 a great promise in energy storage and many other applications. However, a complex surface chemistry and small coherence length has been an obstacle in some applications of MXenes, also limiting 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. 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 we present. 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. Furthermore, 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. We suggest that the multi-level 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); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

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

OSTI ID:: 1235846

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

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Adhesion of two-dimensional titanium carbides (MXenes) and graphene to silicon Li, Yanxiao; Huang, Shuohan; Wei, Congjie Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10982-8	journal	July 2019
Influences from solvents on charge storage in titanium carbide MXenes Wang, Xuehang; Mathis, Tyler S.; Li, Ke Nature Energy, Vol. 4, Issue 3 https://doi.org/10.1038/s41560-019-0339-9	journal	March 2019
Synthesis of two-dimensional titanium nitride Ti ₄ N ₃ (MXene) Urbankowski, Patrick; Anasori, Babak; Makaryan, Taron Nanoscale, Vol. 8, Issue 22 https://doi.org/10.1039/c6nr02253g	journal	January 2016
Solution-processed titanium carbide MXene films examined as highly transparent conductors Mariano, Marina; Mashtalir, Olha; Antonio, Francisco Q. Nanoscale, Vol. 8, Issue 36 https://doi.org/10.1039/c6nr03682a	journal	January 2016
Ti ₃ C ₂ T _x (MXene)–polyacrylamide nanocomposite films Naguib, Michael; Saito, Tomonori; Lai, Sophia RSC Advances, Vol. 6, Issue 76 https://doi.org/10.1039/c6ra10384g	journal	January 2016
Recent progress in layered transition metal carbides and/or nitrides (MXenes) and their composites: synthesis and applications Hong Ng, Vincent Ming; Huang, Hui; Zhou, Kun Journal of Materials Chemistry A, Vol. 5, Issue 7 https://doi.org/10.1039/c6ta06772g	journal	January 2017
MXene: an emerging two-dimensional material for future energy conversion and storage applications Chaudhari, Nitin K.; Jin, Hanuel; Kim, Byeongyoon Journal of Materials Chemistry A, Vol. 5, Issue 47 https://doi.org/10.1039/c7ta09094c	journal	January 2017
Electronic properties and applications of MXenes: a theoretical review Khazaei, Mohammad; Ranjbar, Ahmad; Arai, Masao Journal of Materials Chemistry C, Vol. 5, Issue 10 https://doi.org/10.1039/c7tc00140a	journal	January 2017
Double transition metal MXenes with wide band gaps and novel magnetic properties Sun, Weiwei; Xie, Yu; Kent, Paul R. C. Nanoscale, Vol. 10, Issue 25 https://doi.org/10.1039/c8nr00513c	journal	January 2018
On the Structural Stability of MXene and the Role of Transition Metal Adatoms Palisaitis, Justinas; Persson, Ingemar; Halim, Joseph Nanoscale, Vol. 10, Issue 23 https://doi.org/10.1039/c8nr01986j	journal	January 2018
Effect of mixed surface terminations on the structural and electrochemical properties of two-dimensional Ti ₃ C ₂ T ₂ and V ₂ CT ₂ MXenes multilayers Caffrey, Nuala M. Nanoscale, Vol. 10, Issue 28 https://doi.org/10.1039/c8nr03221a	journal	January 2018
Adsorptive environmental applications of MXene nanomaterials: a review Zhang, Yujuan; Wang, Lin; Zhang, Ningning RSC Advances, Vol. 8, Issue 36 https://doi.org/10.1039/c8ra03077d	journal	January 2018
2D organ-like molybdenum carbide (MXene) coupled with MoS ₂ nanoflowers enhances the catalytic activity in the hydrogen evolution reaction Ren, Jie; Zong, Hui; Sun, Yuyun CrystEngComm, Vol. 22, Issue 8 https://doi.org/10.1039/c9ce01777a	journal	January 2020
Exploring the microscopic mechanism of pseudocapacitance with electronic structures in monolayer 1T-MoS 2 electrodes for supercapacitors Zhang, Zhenzhou; Wu, Maokun; Wang, Lijing Materials Chemistry Frontiers, Vol. 3, Issue 7 https://doi.org/10.1039/c9qm00060g	journal	January 2019
Microscopic dynamics in room-temperature ionic liquids confined in materials for supercapacitor applications Osti, Naresh C.; Mamontov, Eugene Sustainable Energy & Fuels, Vol. 4, Issue 4 https://doi.org/10.1039/c9se00829b	journal	January 2020
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
Effect of surface termination on the lattice thermal conductivity of monolayer Ti ₃ C ₂ T _z MXenes Gholivand, Hamed; Fuladi, Shadi; Hemmat, Zahra Journal of Applied Physics, Vol. 126, Issue 6 https://doi.org/10.1063/1.5094294	journal	August 2019
Optimized design for time-of-flight total neutron scattering instrumentation using Monte Carlo simulations with application for the characterization of disordered macromolecules Han, Zehua; Zuo, Taisen; Ma, Changli Instrumentation Science & Technology, Vol. 47, Issue 4 https://doi.org/10.1080/10739149.2019.1597733	journal	March 2019
On the organization and thermal behavior of functional groups on Ti ₃ C ₂ MXene surfaces in vacuum Persson, Ingemar; Näslund, Lars-Åke; Halim, Joseph 2D Materials, Vol. 5, Issue 1 https://doi.org/10.1088/2053-1583/aa89cd	journal	October 2017
Unleashing the potential of Ti ₂ CT _x MXene as a pulse modulator for mid-infrared fiber lasers Yi, Jun; Du, Lin; Li, Jie 2D Materials, Vol. 6, Issue 4 https://doi.org/10.1088/2053-1583/ab39bc	journal	September 2019
Distinguishing electronic contributions of surface and sub-surface transition metal atoms in Ti-based MXenes Yang, Yizhou; Hantanasirisakul, Kanit; Frey, Nathan C. 2D Materials, Vol. 7, Issue 2 https://doi.org/10.1088/2053-1583/ab68e7	journal	February 2020
Electronic and vibrational properties of V 2 C -based MXenes: From experiments to first-principles modeling Champagne, Aurélie; Shi, Lu; Ouisse, Thierry Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/physrevb.97.115439	journal	March 2018
Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers Osti, Naresh C.; Naguib, Michael; Ganeshan, Karthik Physical Review Materials, Vol. 1, Issue 6 https://doi.org/10.1103/physrevmaterials.1.065406	journal	November 2017
Differential evolution and Markov chain Monte Carlo analyses of layer disorder in nanosheet ensembles using total scattering Metz, Peter C.; Koch, Robert; Misture, Scott T. Journal of Applied Crystallography, Vol. 51, Issue 5 https://doi.org/10.1107/s1600576718011597	journal	September 2018
A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements Usher, Tedi-Marie; Olds, Daniel; Liu, Jue Acta Crystallographica Section A Foundations and Advances, Vol. 74, Issue 4 https://doi.org/10.1107/s2053273318004977	journal	June 2018
Pressure-induced shear and interlayer expansion in Ti ₃ C ₂ MXene in the presence of water Ghidiu, Michael; Kota, Sankalp; Drozd, Vadym Science Advances, Vol. 4, Issue 1 https://doi.org/10.1126/sciadv.aao6850	journal	January 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

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