Resolving the Structure of Ti3C2Tx MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function

被引:307
作者
Wang, Hsiu-Wen [1 ]
Naguib, Michael [2 ]
Page, Katharine [3 ]
Wesolowski, David J. [4 ]
Gogotsi, Yury [5 ,6 ]
机构
[1] Oak Ridge Natl Lab, Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA
[2] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA
[3] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA
[4] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA
[5] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA
[6] Drexel Univ, AJ Drexel Nanomat Inst, Philadelphia, PA 19104 USA
关键词
2-DIMENSIONAL TITANIUM CARBIDE; TRANSITION-METAL CARBIDES; ELECTRONIC-PROPERTIES; AB-INITIO; VIBRATIONAL PROPERTIES; SURFACE-STRUCTURE; INTERCALATION; STABILITY; ANODE; CARBONITRIDES;
D O I
10.1021/acs.chemmater.5b04250
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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. However, 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. 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. 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 multilevel structural modeling should form the basis for a generalized methodology on modeling diffraction and pair distribution function data for 2D and layered materials.
引用
收藏
页码:349 / 359
页数:11
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