Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support

摘要: Development of novel materials may often require a rational use high price components, like noble metals, in combination with the possibility to tune their properties desirable way. Here we present theoretical DFT study Au and Pd single atoms supported by doped MgO(001). By introducing B, C N impurities into MgO(001) surface, interaction between surface metal adatoms can be adjusted. Impurity act as strong binding sites for help produce highly dispersed particles. The reactivity MgO(001), probed CO, is altered compared counterparts on pristine We find that are less reactive than perfect In contrast, bind CO much more strongly when placed case N-doped charge redistribution atom impurity takes place even not direct contact, which enhances CO. presented results suggest possible ways optimizing oxide catalysts through engineering.