Engineering single-atomic ruthenium catalytic sites on defective nickel-iron layered double hydroxide for overall water splitting

🤖 Plain-English Summary

Abstract Rational design of single atom catalyst is critical for efficient sustainable energy conversion. Density functional theory calculations reveal that Ru 1 /D-NiFe LDH optimizes the adsorption energies of intermediates for hydrogen evolution reaction and promotes the O–O coupling at a Ru–O active site for oxygen evolution reaction.

🔑 Key Findings

• However, the atomic-level control of active sites is essential for electrocatalytic materials in alkaline electrolyte.
• Moreover, well-defined surface structures lead to in-depth understanding of catalytic mechanisms.
• Herein, we report a single-atomic-site ruthenium stabilized on defective nickel-iron layered double hydroxide nanosheets (Ru 1 /D-NiFe LDH).

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