Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

Area of Science:

• Materials Science
• Catalysis
• Electrochemistry

Background:

• Urgent need for efficient catalysts to convert carbon dioxide (CO₂) into fuels, addressing greenhouse gas emissions and energy demands.
• Exploration of transition metals on boron nitride (BN) monolayers as potential electrocatalysts for CO₂ reduction reaction (CRR).

Purpose of the Study:

• Investigate transition metals supported on BN monolayers with boron vacancies as electrocatalysts for CRR.
• Identify highly efficient and earth-abundant catalysts for selective CO₂ to CH₄ conversion under mild conditions.

Main Methods:

• Comprehensive density functional theory (DFT) calculations were employed to study various transition metals (Sc-Zn, Mo, Ru, Rh, Pd, Ag).
• Focus on single-atom catalysts, specifically molybdenum (Mo) on a BN monolayer with boron vacancies.

Main Results:

• A single-Mo-atom-doped BN monolayer demonstrated excellent performance for CO₂ to CH₄ conversion with a low limiting potential of -0.45 V.
• Spontaneous formation of OCHO intermediate in early hydrogenation steps, differing from conventional catalysts.
• Molybdenum, a non-noble element, exhibited superior catalytic activity when coordinated with the BN monolayer.

Conclusions:

• The Mo-doped BN monolayer is a highly effective electrocatalyst for selective CH₄ production from CO₂.
• This study provides atomic-level mechanistic insights into CRR on single-atom catalysts.
• Offers guidance for discovering earth-abundant transition metal catalysts for efficient CO₂ electroreduction under ambient conditions.