Heterogeneous catalysts, especially metal oxides, play a curial role in improving energy conversion efficiency and production of valuable chemicals. However, the surface structure at the atomic level and the nature of active sites are still ambiguous due to the dynamism of surface structure and difficulty in structure characterization under electrochemical conditions. Here, we describes a strategy of the multiscale simulation to investigate the SnOx reduction process and to build a structure–performance relation of SnOx for CO2 electroreduction.
Read more in our recent publication:
Neural Network Accelerated Investigation of the Dynamic Structure–Performance Relations of Electrochemical CO2 Reduction over SnOx Surfaces