Te Vacancy Defect Engineering on Fe₃GeTe₂ (001) Basal Planes for Enhanced Oxygen Evolution Reaction: A...

Area of Science:

• Materials Science
• Catalysis
• Renewable Energy

Background:

• Photocatalytic water splitting is crucial for sustainable hydrogen production.
• The oxygen evolution reaction (OER) is a bottleneck due to high overpotential.
• Fe3GeTe2 shows promise as a 2D ferromagnetic electrocatalyst but suffers from low surface reactivity.

Purpose of the Study:

• To enhance the OER performance of the Fe3GeTe2 (001) surface using defect engineering.
• To investigate the impact of surface Te vacancies on the catalytic activity of Fe3GeTe2.
• To provide theoretical insights for designing advanced electrocatalysts.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Surface Te vacancies were introduced to the Fe3GeTe2 (001) surface.
• The electronic structure and reaction intermediates' adsorption were analyzed.

Main Results:

• Te vacancies optimized charge distribution and intermediate adsorption/desorption on Fe3GeTe2.
• The overpotential for the rate-determining step of OER was reduced to 0.34 V.
• Performance approached that of the benchmark IrO2 catalyst (0.56 V).

Conclusions:

• Surface Te vacancies effectively boost the OER activity of Fe3GeTe2.
• Vacancy concentration and configuration critically influence electronic structure and catalytic performance.
• This study offers a viable strategy for developing efficient electrocatalysts through defect engineering for sustainable energy conversion.