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Title: Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers

Two-dimensional carbides and nitrides of early transition metals (MXenes) combine high conductivity with hydrophilic surfaces, which make them promising for energy storage, electrocatalysis, and water desalination. Effects of intercalated metal ions on the vibrational states of water confined in Ti 3C 2T x MXenes have been explored using inelastic neutron scattering (INS) and molecular dynamics simulations to better understand the mechanisms that control MXenes’ behavior in aqueous electrolytes, water purification and other important applications. Here, we observe INS signal from water in all samples, pristine and with lithium, sodium or potassium ions intercalated between the 2D Ti 3C 2T x layers. However, only a small amount of water is found to reside in Ti 3C 2T x intercalated with metal ions. Water in pristine Ti 3C 2T x is more disordered, with bulk-like characteristics, in contrast to intercalated Ti 3C 2T x, where water is more ordered, irrespective of the metal ions used for intercalation. The ordering of the confined water increases with the ion size. Lastly, this finding is further confirmed from molecular dynamics simulation which showed an increase in interference of water molecules with increasing ion size resulting in a concomitant decrease in water mobility, therefore, providing amore » guidance to tailor MXene properties for energy and environmental applications.« less
Authors:
ORCiD logo [1] ;  [2] ;  [3] ;  [3] ;  [4] ;  [3] ; ORCiD logo [1] ;  [1] ;  [5] ; ORCiD logo [1] ; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  3. Pennsylvania State Univ., University Park, PA (United States). Dept of Mechanical and Nuclear Engineering
  4. Pennsylvania State Univ., University Park, PA (United States). Dept of Engineering Science and Mechanics
  5. Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering, and A. J. Drexel Nanomaterials Institute
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 1; Journal Issue: 6; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1414704
Alternate Identifier(s):
OSTI ID: 1409712

Osti, Naresh C., Naguib, Michael, Ganeshan, Karthik, Shin, Yun K., Ostadhossein, Alireza, van Duin, Adri C. T., Cheng, Yongqiang, Daemen, Luke L., Gogotsi, Yury, Mamontov, Eugene, and Kolesnikov, Alexander I.. Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers. United States: N. p., Web. doi:10.1103/PhysRevMaterials.1.065406.
Osti, Naresh C., Naguib, Michael, Ganeshan, Karthik, Shin, Yun K., Ostadhossein, Alireza, van Duin, Adri C. T., Cheng, Yongqiang, Daemen, Luke L., Gogotsi, Yury, Mamontov, Eugene, & Kolesnikov, Alexander I.. Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers. United States. doi:10.1103/PhysRevMaterials.1.065406.
Osti, Naresh C., Naguib, Michael, Ganeshan, Karthik, Shin, Yun K., Ostadhossein, Alireza, van Duin, Adri C. T., Cheng, Yongqiang, Daemen, Luke L., Gogotsi, Yury, Mamontov, Eugene, and Kolesnikov, Alexander I.. 2017. "Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers". United States. doi:10.1103/PhysRevMaterials.1.065406.
@article{osti_1414704,
title = {Influence of metal ions intercalation on the vibrational dynamics of water confined between MXene layers},
author = {Osti, Naresh C. and Naguib, Michael and Ganeshan, Karthik and Shin, Yun K. and Ostadhossein, Alireza and van Duin, Adri C. T. and Cheng, Yongqiang and Daemen, Luke L. and Gogotsi, Yury and Mamontov, Eugene and Kolesnikov, Alexander I.},
abstractNote = {Two-dimensional carbides and nitrides of early transition metals (MXenes) combine high conductivity with hydrophilic surfaces, which make them promising for energy storage, electrocatalysis, and water desalination. Effects of intercalated metal ions on the vibrational states of water confined in Ti3C2Tx MXenes have been explored using inelastic neutron scattering (INS) and molecular dynamics simulations to better understand the mechanisms that control MXenes’ behavior in aqueous electrolytes, water purification and other important applications. Here, we observe INS signal from water in all samples, pristine and with lithium, sodium or potassium ions intercalated between the 2D Ti3C2Tx layers. However, only a small amount of water is found to reside in Ti3C2Tx intercalated with metal ions. Water in pristine Ti3C2Tx is more disordered, with bulk-like characteristics, in contrast to intercalated Ti3C2Tx, where water is more ordered, irrespective of the metal ions used for intercalation. The ordering of the confined water increases with the ion size. Lastly, this finding is further confirmed from molecular dynamics simulation which showed an increase in interference of water molecules with increasing ion size resulting in a concomitant decrease in water mobility, therefore, providing a guidance to tailor MXene properties for energy and environmental applications.},
doi = {10.1103/PhysRevMaterials.1.065406},
journal = {Physical Review Materials},
number = 6,
volume = 1,
place = {United States},
year = {2017},
month = {11}
}