Cobalt oxide (CoOx) catalysts are widely applied in CO2 hydrogenation but suffer from structural evolution during the reaction. Our recent study describes the complicated structure–performance relationship under reaction conditions. An iterative approach was employed to simulate the reduction process with the help of neural network potential-accelerated molecular dynamics.
Read more in our recent publication at JACS Au:
Nature of Catalytic Behavior of Cobalt Oxides for CO2 Hydrogenation