Water Adsorption and Dissociation on CeO2(111).

The complexity and flexibility of ceria surface hinders the fully understanding of its reactivity and real applications. Here, we use H$_{\mathrm{2}}$O/CeO$_{\mathrm{2}}$(111) as the model system to investigate the water effect on the electron localization and vacancy diffusion on CeO$_{\mathrm{2}}$(111) surface by the first-principle calculations. Our results indicate the water adsorption would high affect the electronic structures of CeO2(111) surface, which further induce the dissociation of H2O molecule. This molecular mechanism might provide more guidance to the future applications including the watergas shift reactions.