P-block atom modified Sn(200) surface as a promising electrocatalyst for two-electron CO₂ reduction: a...

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Low activity and selectivity in CO2 reduction hinder practical applications.
• P-block atoms offer versatile electronic properties for catalyst design.

Purpose of the Study:

• To investigate the influence of p-block atoms (C, N, O, S, Se) on CO2 electrocatalytic properties.
• To understand how these atoms affect activity and product selectivity on a Sn(200) surface.

Main Methods:

• First-principles calculations were employed to systematically study p-block atom incorporation.
• Calculations assessed atom stability and CO2 reduction energy barriers.

Main Results:

• All studied p-block atoms exhibited good stability on the Sn(200) surface.
• P-block atoms significantly altered CO2 electrocatalytic activity and product selectivity.
• Carbon atom demonstrated bifunctional activity for HCOOH and CO production with low energy barriers.
• Sulfur and Selenium atoms showed high selectivity for HCOOH production.

Conclusions:

• P-block atom diversity leads to unique CO2 electrocatalytic performance.
• Adsorption strength and frontier orbital interactions are key to selectivity.
• Findings provide insights for designing efficient CO2 electrocatalysts.