The Effect of Sulfur Doping on the ZrTiO₄ (111) Surface toward CO₂RR into Chemically Valuable Products: A Density Functional Theory Study

Key Points

• This research aims to assess how sulfur doping impacts the ZrTiO₄ surface for CO₂ reduction reactions.
• Utilized density functional theory calculations.
• Investigated the structural and electronic properties of ZrTiO₄ surfaces with and without sulfur doping.
• Analyzed the catalytic activity for CO₂ reduction to valuable products.
• Sulfur doping significantly enhances the photocatalytic efficiency of ZrTiO₄.
• Increased reactivity observed for CO₂ reduction pathways due to modified electronic properties.
• Prediction of higher yields of valuable products during CO₂RR with doped surfaces.