Related Experiment Video
Updated: Sep 11, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Conductivity hysteresis in MXene driven by structural dynamics of nanoconfined water
Teng Zhang1, Katherine A Mazzio2,3, Ruocun John Wang1,4
1A.J. Drexel Nanomaterials Institute and Department of Materials Science and Engineering, Drexel University, Philadelphia, PA, USA.
Abstract:
Water under 2D confinement exhibits unique structural and dynamic behaviors distinct from bulk water, including phase transitions and altered hydrogen-bonding networks, making it of great scientific interest. While confinement in 2D materials like graphene, mica, or hexagonal boron nitride has been reported, their lack of intrinsic hydrophilicity or metallic conductivity limits their suitability for probing the interplay between confined water and electronic transport. MXenes, a family of 2D transition metal carbides and nitrides, overcome these limitations by combining high metallic conductivity (~104 S cm-1) with hydrophilicity, offering a unique platform to investigate confined water dynamics and their influence on electronic properties. Here, we show that temperature and confinement drive structural transitions of water within MXene interlayers, including the formation of localized ice clusters, amorphous ice, and dynamic hydrogen-bonded networks. These transformations disrupt stacking order, inducing a reversible metal-to-semiconductor transition and conductivity hysteresis in MXene films. Upon heating to 340 K, the dissociation of ice clusters restores interlayer spacing and metallic behavior. Our findings experimentally establish MXenes as an exceptional platform for studying the phase change of confined water, offering new insights into how nanoscale water dynamics modulate electronic properties and enabling the design of advanced devices with tunable interlayer interactions.
Related Concept Videos
Electrical Conductivity
In a practical conductor, an applied electric field may be sustained, causing a flow of electrons, which produce a current. The differential form of the current, the current density, is related to the electric field.
More generally, it is related to the force per unit charge, which involves the...
Theory of Metallic Conduction
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
Ferromagnetism
Electrostatic Boundary Conditions in Dielectrics
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
Magnetic Susceptibility and Permeability
When diamagnetic materials are placed under an external magnetic field, the moments opposite to the field are induced. Hence, the susceptibility for diamagnets has a minimal negative value of 10-5–10-6. Since...

