Multi-doped borophene catalysts with engineered defects for CO₂ reduction: A DFT study

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Electrochemical carbon dioxide reduction reaction (CO2RR) offers a sustainable pathway to convert CO2 into valuable products, mitigating greenhouse gas emissions.
• Developing efficient and selective electrocatalysts is crucial for advancing CO2RR technology.
• Borophene-based materials are emerging as promising candidates for catalytic applications due to their unique electronic properties.

Purpose of the Study:

• To investigate the potential of dual chromium-anchored tri-vacancy borophene (Cr2/TV-β12) as an electrocatalyst for CO2RR.
• To explore the catalytic performance, selectivity, and stability of Cr2/TV-β12 for CO2 conversion.
• To understand the CO2 adsorption and activation mechanisms on the proposed electrocatalyst.

Main Methods:

• Density Functional Theory (DFT) simulations were employed to design and analyze the electrocatalyst.
• A tri-vacancy defect was introduced into β12 borophene to create the TV-β12 structure.
• Electronic properties, charge distribution, and reaction pathways were calculated to evaluate catalytic performance.

Main Results:

• The Cr2/TV-β12 electrocatalyst demonstrated efficient adsorption and activation of CO2.
• The calculated limiting potential for CO2RR was -0.45 V, with formaldehyde as the primary product.
• The catalyst exhibited high selectivity for CO2 reduction over the hydrogen evolution reaction (HER) and showed resistance to CO poisoning.

Conclusions:

• Dual atom-doped tri-vacancy β12 borophene, specifically Cr2/TV-β12, shows significant potential as an efficient electrocatalyst for CO2RR.
• The unique electronic structure and defect engineering of TV-β12 contribute to enhanced catalytic activity and selectivity.
• This research paves the way for developing advanced borophene-based materials for sustainable CO2 conversion.