Defect Engineered Ru-CoMOF@MoS₂ Heterointerface Facilitate Water Oxidation Process

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Catalyst design is crucial for sustainable energy conversion, requiring materials with controllable active sites and defect engineering for both acidic and alkaline electrolytes.
• Distinct surface structures in electrocatalysts are key to advancing mechanistic understanding and improving performance.

Purpose of the Study:

• To report a defect-engineered heterointerface of ruthenium-doped cobalt metal-organic framework (Ru-CoMOF) core confined in MoS2 for enhanced electrocatalytic applications.
• To investigate the role of tailored design at room temperature in inducing defects and forming an electron transfer interface for improved electrocatalytic performance.

Main Methods:

• Synthesis of a defect-engineered heterointerface: ruthenium-doped cobalt metal-organic framework (Ru-CoMOF) core confined in MoS2.
• Characterization of the Ru-CoMOF@MoS2 heterointerface.
• Density functional theory (DFT) simulations to understand the mechanism of hydrogen evolution reaction (HER) and oxygen evolution reaction (OER).

Main Results:

• The Ru-CoMOF@MoS2 heterointerface achieved a geometrical current density of 10 mA cm⁻².
• Excellent electrocatalytic activity for HER and OER was observed at low overpotentials (240 mV for HER, 289 mV for OER).
• DFT simulations revealed that Co-sites facilitate HER by optimizing hydrogen intermediate adsorption, while Ru-sites are active for OER.

Conclusions:

• The heterointerface facilitates electron transfer, promoting reactions at the solid-liquid interface and enhancing overall OER and HER efficiency.
• The Ru-CoMOF@MoS2 material shows significant potential as a versatile catalyst for both alkaline and acidic water splitting applications.