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Title: Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti 2C and Mo 2C MXenes

Here, two-dimensional transition metal carbides and nitrides, also known as MXenes, represent an attractive class of materials for a multitude of electrochemical and other applications. While single sheets of MXenes have been widely studied theoretically, there have been much fewer studies on layered bulk MXenes, which are more representative of multi- or few-layer MXenes used in actual applications. Herein, we investigate the structural and electronic effects of water intercalation, multiple functional groups and applied potential on layered bulk Ti 2C and Mo 2C MXenes using density functional theory. The out-of plane lattice parameter, c, was found to vary significantly with the functional group, and is greatly increased upon intercalation of water. Experimental results confirm the change in lattice constant due to addition or removal of intercalated water. Under zero applied potential, both Ti 2C and Mo 2C were found to be functionalized by one monolayer of O; bare MXenes were never found to be stable, regardless of the applied potential. Applying a potential changed the adsorbate coverage, changing the systems from O covered to H covered at negative potentials and, in some cases, giving rise to a metal–insulator transition. Understanding of the effects of surface functionalization and water intercalation ofmore » MXenes provides a better insight of their use for catalytic and electronic applications.« less
Authors:
 [1] ;  [2] ;  [3] ; ORCiD logo [2] ; ORCiD logo [4]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Drexel Univ., Philadelphia, PA (United States)
  3. Agency for Science, Technology and Research (A*STAR) (Singapore)
  4. Univ. of Pennsylvania, Philadelphia, PA (United States)
Publication Date:
Grant/Contract Number:
AC02-76SF00515
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 120; Journal Issue: 50; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1360912

Fredrickson, Kurt D., Anasori, Babak, Seh, Zhi Wei, Gogotsi, Yury, and Vojvodic, Aleksandra. Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes. United States: N. p., Web. doi:10.1021/acs.jpcc.6b09109.
Fredrickson, Kurt D., Anasori, Babak, Seh, Zhi Wei, Gogotsi, Yury, & Vojvodic, Aleksandra. Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes. United States. doi:10.1021/acs.jpcc.6b09109.
Fredrickson, Kurt D., Anasori, Babak, Seh, Zhi Wei, Gogotsi, Yury, and Vojvodic, Aleksandra. 2016. "Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes". United States. doi:10.1021/acs.jpcc.6b09109. https://www.osti.gov/servlets/purl/1360912.
@article{osti_1360912,
title = {Effects of Applied Potential and Water Intercalation on the Surface Chemistry of Ti2C and Mo2C MXenes},
author = {Fredrickson, Kurt D. and Anasori, Babak and Seh, Zhi Wei and Gogotsi, Yury and Vojvodic, Aleksandra},
abstractNote = {Here, two-dimensional transition metal carbides and nitrides, also known as MXenes, represent an attractive class of materials for a multitude of electrochemical and other applications. While single sheets of MXenes have been widely studied theoretically, there have been much fewer studies on layered bulk MXenes, which are more representative of multi- or few-layer MXenes used in actual applications. Herein, we investigate the structural and electronic effects of water intercalation, multiple functional groups and applied potential on layered bulk Ti2C and Mo2C MXenes using density functional theory. The out-of plane lattice parameter, c, was found to vary significantly with the functional group, and is greatly increased upon intercalation of water. Experimental results confirm the change in lattice constant due to addition or removal of intercalated water. Under zero applied potential, both Ti2C and Mo2C were found to be functionalized by one monolayer of O; bare MXenes were never found to be stable, regardless of the applied potential. Applying a potential changed the adsorbate coverage, changing the systems from O covered to H covered at negative potentials and, in some cases, giving rise to a metal–insulator transition. Understanding of the effects of surface functionalization and water intercalation of MXenes provides a better insight of their use for catalytic and electronic applications.},
doi = {10.1021/acs.jpcc.6b09109},
journal = {Journal of Physical Chemistry. C},
number = 50,
volume = 120,
place = {United States},
year = {2016},
month = {12}
}