Atomistic Studies on Water-Induced Lithium Corrosion

Area of Science:

• Materials Science
• Surface Chemistry
• Computational Chemistry

Background:

• Lithium's vigorous reaction with water, producing hydrogen and lithium hydroxide, is a known phenomenon.
• Understanding the initial surface reaction mechanisms is crucial for safety and material design.

Purpose of the Study:

• Investigate the initial surface reaction mechanisms between metallic lithium and water from the gas phase.
• Identify the key factors governing hydrogen formation and lithium degradation.

Main Methods:

• Utilized periodic density functional theory (DFT) calculations.
• Analyzed adsorption/absorption structures, diffusion, and dissociation of H, OH, and H2O on lithium surfaces.

Main Results:

• Identified negatively charged centers on the lithium surface as the origin of hydrogen formation.
• Determined significantly low reaction barriers at these centers.
• Observed a self-supporting effect for hydrogen evolution and lithium degradation.

Conclusions:

• Negatively charged surface sites are critical for the rapid initiation of lithium-water reactions.
• The identified mechanisms provide fundamental insights into lithium degradation processes.