Inverse isotope effect in Pd: First-principles insights into hydrogen isotope diffusion, dissolution, and permeation

Key Points

• Diffusion of hydrogen isotopes differs significantly in palladium, impacting material properties.
• Key findings indicate that isotope effect influences hydrogen dissolution and permeation rates.
• First-principles analysis based on advanced computational methods revealed the mechanisms involved.
• These insights may guide improvements in hydrogen storage technologies and material applications.