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Characterization of Electrode Materials for Lithium Ion and Sodium Ion Batteries Using Synchrotron Radiation Techniques

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Molecular and Electronic Structures at Electrochemical Interfaces from In Situ Resonant X-Ray Diffraction.

Yvonne Soldo-Olivier¹, Yves Joly¹, Maurizio De Santis¹

¹Univ. Grenoble Alpes, CNRS, Grenoble INP, Institut Néel, 38000 Grenoble, France.

Journal of the American Chemical Society

|January 29, 2025

Summary

Researchers characterized electrochemical interfaces at the atomic level using in situ surface resonant X-ray diffraction and density functional theory. They discovered a positively charged water and hydronium layer on a platinum electrode, offering new insights into water-metal interactions.

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Area of Science:

Electrochemistry
Surface Science
Materials Science

Background:

Understanding electrochemical interfaces is crucial for controlling electrochemical reactivity.
Atomic-level characterization of these interfaces remains a significant challenge.
Electrochemical interfaces govern many catalytic and energy conversion processes.

Purpose of the Study:

To develop and apply an original approach for atomic-level characterization of electrochemical interfaces.
To determine the molecular and electronic structures of the interface layer and charge distribution.
To gain unique insights into water-metal interactions at electrochemical interfaces.

Main Methods:

Utilized in situ surface resonant X-ray diffraction (SRXRD) experiments.
Performed simulations using first-principle density functional theory (DFT) calculations.
Studied the Pt(111) electrode in an acidic medium at an applied potential without specific adsorption.

Main Results:

Determined the molecular and electronic structures of the ionic layer at the interface.
Revealed the charge distribution within the surface metal layers of the electrode.
Identified a positively charged counter layer (1.60 water and 0.15 hydronium molecules per Pt unit cell) at 2.8 Å from the Pt(111) surface.

Conclusions:

The combined SRXRD and DFT approach provides atomic-level insights into electrochemical interfaces.
A distinct molecular and electronic structure of the interface layer was elucidated.
The findings offer a unique perspective on water-metal interactions in electrochemical systems.