Active Surface Structure of SnO₂ Catalysts for CO₂ Reduction Revealed by Ab Initio Simulations

Tin oxide (SnO2) is an efficient catalyst for the CO2 reduction reaction (CO2RR) to formic acid; however, understanding of SnO2 surface structure under working electrocatalytic conditions and nature catalytically active sites a current matter debate. Here, we employ ab initio density functional theory calculations investigate how selectivity reactivity surfaces toward CO2RR change at varying stoichiometry (i.e., degree). Our results show that SnO2(110) are not or hydrogen evolution reaction, but rather they reduce applied external bias, originating structures exposing few metal tin layers, which responsible acid selectivity.