Electronic structure modification of SnO₂ to accelerate CO₂ reduction towards formate

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Tin dioxide (SnO2) is a promising material for catalysis.
• Developing efficient catalysts for carbon dioxide electroreduction (CO2ER) is crucial for sustainability.

Purpose of the Study:

• To investigate the catalytic potential of metal-doped SnO2(110) for CO2ER.
• To understand the electronic effects of metal doping on SnO2's catalytic performance.

Main Methods:

• Systematic theoretical study using density functional theory.
• Ab initio molecular dynamics (AIMD) simulations to assess structural stability.

Main Results:

• Incorporation of metals (Zr, Ti, W, V, Hf, Ge) facilitates electron transfer to Sn.
• Tuned electronic structure and reduced overpotential to -0.34 V for CO2ER to formate.
• Confirmed stability of doped SnO2 structures via AIMD simulations.

Conclusions:

• Metal-doped SnO2 shows high catalytic performance for CO2ER.
• Provides insights for designing cost-effective metal oxide catalysts for formate production.