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In Situ Raman and Fourier Transform Infrared Spectroscopy Studies of MXene-Electrolyte Interfaces.

Tetiana Parker^1,2, Yuan Zhang^1,2, Kateryna Shevchuk^1,2

¹A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, Pennsylvania 19104, United States.

|June 9, 2025

Summary

This study uses Raman and FTIR spectroscopy to monitor MXene electrochemical interfaces in real-time. It reveals the dynamic interplay between surface chemistry, confined water, and charge storage for improved energy devices.

Keywords:

Fourier transform infrared spectroscopy MXene Raman spectroscopy electrochemical energy storage in situ spectroscopy

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Area of Science:

Materials Science
Electrochemistry
Spectroscopy

Background:

Understanding electrochemical interfaces is crucial for energy storage devices like batteries and supercapacitors.
MXenes are promising materials, but their electrochemical behavior is complex and requires advanced characterization.
Single techniques often fail to capture the full picture of MXene electrochemical processes.

Purpose of the Study:

To achieve real-time, comprehensive monitoring of MXene electrochemical interfaces.
To investigate the dynamic interplay between MXene surface chemistry, confined water, and charge storage.
To correlate structural changes with electrochemical performance using multiple spectroscopic and computational methods.

Main Methods:

Simultaneous application of Raman spectroscopy (near-infrared excitation) and Fourier Transform Infrared (FTIR) spectroscopy (mid-infrared range).
Real-time monitoring of MXene-confined water vibrations (FTIR) and surface terminations (Raman).
Electrochemical testing with various electrolytes and MXene types (Ti3C2Tx, Ti3C2Cl2).
Complementary *ab initio* molecular dynamics (MD) and density functional theory (DFT) calculations.

Main Results:

FTIR successfully monitored changes in intramolecular O-H vibrations of MXene-confined water.
Raman spectroscopy effectively tracked alterations in MXene surface terminations.
The study revealed a dynamic interplay between charge storage and evolving MXene surface chemistry across different electrolytes.
MD and DFT simulations elucidated ion insertion mechanisms and the structure of confined water.

Conclusions:

Combined NIR Raman and MIR FTIR spectroscopy provide a holistic view of MXene electrochemical interfaces.
Understanding MXene-confined water dynamics and surface chemistry evolution is key to optimizing electrochemical performance.
This multi-technique approach offers valuable insights for designing next-generation energy storage materials.