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Title: Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)

The higher the chemical diversity and structural complexity of two-dimensional (2D) materials, the higher the likelihood they possess unique and useful properties. In this paper, density functional theory (DFT) is used to predict the existence of two new families of 2D ordered, carbides (MXenes), M'2M"C2 and M'2M"2C3, where M' and M" are two different early transition metals. In these solids, M' layers sandwich M" carbide layers. By synthesizing Mo2TiC2Tx, Mo2Ti2C3Tx, and Cr2TiC2Tx (where T is a surface termination), we validated the DFT predictions. Since the Mo and Cr atoms are on the outside, they control the 2D flakes’ chemical and electrochemical properties. The latter was proven by showing quite different electrochemical behavior of Mo2TiC2Tx and Ti3C2Tx. Finally, this work further expands the family of 2D materials, offering additional choices of structures, chemistries, and ultimately useful properties.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [3] ;  [5] ;  [1] ;  [4]
  1. Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering; Drexel Univ., Philadelphia, PA (United States). A.J. Drexel Nanomaterials Inst.
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences
  3. Linkoping Univ. (Sweden). Dept. of Physics, Chemistry and Biology. Thin FIlm Physics Division
  4. Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Computer Science and Mathematics Division
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231; W911NF-14-1-0568
Type:
Published Article
Journal Name:
ACS Nano
Additional Journal Information:
Journal Volume: 9; Journal Issue: 10; Journal ID: ISSN 1936-0851
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); US Army Research Office (ARO); Swedish Research Council (SRC)
Contributing Orgs:
Drexel Univ., Philadelphia, PA (United States); Linkoping Univ. (Sweden)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; 2D materials; DFT calculations; electrochemical properties; MXene
OSTI Identifier:
1210091
Alternate Identifier(s):
OSTI ID: 1265611