Interplay between Defects and Short-Range Disorder Manipulating the Oxygen Evolution Reaction on a Layered Double...

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Efficient oxygen evolution reaction (OER) is vital for sustainable hydrogen energy production.
• Layered double hydroxides (LDHs) show promise as OER electrocatalysts.
• The influence of structural disorder and defects on LDH catalytic activity requires further investigation.

Purpose of the Study:

• To investigate the combined effect of structural disorder and defects on the OER performance of NiAl-LDHs.
• To provide theoretical insights for designing advanced OER electrocatalysts.

Main Methods:

• Systematic construction of NiAl-LDH models.
• Theoretical screening of OER performance using density functional theory (DFT).

Main Results:

• Structural disorder's energy impact is counteracted by defect surfaces, confirming their coexistence.
• Simultaneous presence of defects and disorder synergistically enhances the OER catalytic activity of NiAl-LDHs.
• DFT calculations reveal specific mechanisms underlying the enhanced performance.

Conclusions:

• The synergistic interplay between defects and disorder significantly improves OER efficiency in NiAl-LDHs.
• These findings offer a theoretical basis for rationally designing highly efficient OER electrocatalysts.
• Highlights the potential of LDH-based materials for sustainable energy applications.