Journal of Colloid and Interface Science, Vol.512, 775-783, 2018
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/CeO2) 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 MiCeO(2) catalysts. One is to introduce Ti atom on CeO2 (1 1 1) to form monatomically dispersed Ti, TiO. or TiO2-like species on ceria. Density functional theory calculations show that the much stronger interactions between Au and Ti modified CeO2 (1 1 1) occur compared with that on CeO2 (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 CeO2 (1 I 1) to form TixCeO(2). This also leads to the interaction enhancement between Au and TixCeO(2) (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 MiCeO(2) catalysts with high dispersity and stability, and sheds light into the theoretical design of catalysts. (C) 2017 Elsevier Inc. All rights reserved.