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

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.

doi:10.1103/PhysRevMaterials.1.065406

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

Journal Article · Tue Nov 21 00:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.065406· OSTI ID:1414704

^[1]; Naguib, Michael ^[2]; Ganeshan, Karthik ^[3]; Shin, Yun K. ^[3]; Ostadhossein, Alireza ^[4]; van Duin, Adri C. T. ^[3];

^[1]; Daemen, Luke L. ^[1]; Gogotsi, Yury ^[5];

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Neutron Scattering Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Pennsylvania State Univ., University Park, PA (United States). Dept of Mechanical and Nuclear Engineering
Pennsylvania State Univ., University Park, PA (United States). Dept of Engineering Science and Mechanics
Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering, and A. J. Drexel Nanomaterials Institute

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 Ti₃C₂T_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 Ti₃C₂T_x layers. However, only a small amount of water is found to reside in Ti₃C₂T_x intercalated with metal ions. Water in pristine Ti₃C₂T_x is more disordered, with bulk-like characteristics, in contrast to intercalated Ti₃C₂T_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 a guidance to tailor MXene properties for energy and environmental applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1414704

Alternate ID(s):: OSTI ID: 1409712

Journal Information:: Physical Review Materials, Vol. 1, Issue 6; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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