Visualizing oxidation of Cu nanoparticles at atomic resolution during the reverse water-gas shift reaction

In this work, for the first time to the best of our knowledge, Cu2O was observed during the catalytic process of the reverse water-gas shift on Cu nanoparticles at atomic resolution. Formation of copper oxide in CO2 environment alone demonstrated that the redox mechanism may be dominant compared with the COOH-X mechanism, which was hardly occurred in the absence of H-2. Further molecular dynamics simulation and first principles analysis indicated that low generalized coordination number Cu active atoms are responsible for the oxidation of catalysts. This work will be helpful to better understand dynamic catalytic processes on metal nanoparticles.