期刊
PHYSICAL REVIEW MATERIALS
卷 1, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.1.065406
关键词
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资金
- Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center - US Department of Energy, Office of Science, Office of Basic Energy Sciences
- Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy
- U.S. DOE [DEAC05-00OR22725]
Two-dimensional (2D) carbides and nitrides of early transition metals (MXenes) combine high conductivity with hydrophilic surfaces, which make them promising for energy storage, electrocatalysis, andwater desalination. The 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. We observe an 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 Ti(3)C(2)Tx is more disordered, with bulklike 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. 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 guidance to tailor MXene properties for energy and environmental applications.
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