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

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.

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

These innovations can translate to real-world improvements in technology, infrastructure, and everyday tools.

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