A new insight into the theoretical design of highly dispersed and stable ceria supported metal nanoparticles.

How to design and develop ceria supported metal nanoparticles (M/CeO) catalysts with high performance and sintering resistance is a great challenge in heterogeneous catalysis and surface science. In the present work, we propose two ways to improve the anti-sintering capability of M/CeO catalysts. One is to introduce Ti atom on CeO (1 1 1) to form monatomically dispersed Ti, TiO or TiO-like species on ceria. Density functional theory calculations show that the much stronger interactions between Au and Ti modified CeO (1 1 1) occur compared with that on CeO (1 1 1). According to the electronic analysis, the strong interactions are attributed to the electron transfer from the Ti modified ceria substrate to Au. The other is to dope Ti into CeO (1 1 1) to form TiCeO. This also leads to the interaction enhancement between Au and TiCeO (1 1 1). Electronic analysis indicates that the charge protuberance of surface O atoms near Ti atom results in the strong interactions between metal and ceria. This work provides new ideas for preparing M/CeO catalysts with high dispersity and stability, and sheds light into the theoretical design of catalysts.