Electronic structure modification of SnO2 to accelerate CO2 reduction towards formate

Abstract

A systematic theoretical study probing the catalytic potential of metal-doped SnO₂(110) was conducted. The incorporation of metals such as Zr, Ti, W, V, Hf, and Ge is shown to drive electron transfer to Sn. The increased charge of Sn is injected into anti-bonding orbitals, finely tuning the catalytic activity and reducing the overpotential to −0.34 V. AIMD simulations show the stability of the modified structures. This work sheds light on the rational design of low-cost metal oxides with a high catalytic performance for CO₂ER to formate.