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Development of novel materials may often require a rational use of high pricecomponents, like noble metals, in combination with the possibility to tunetheir properties in a desirable way. Here we present a theoretical DFT study ofAu and Pd single atoms supported by doped MgO(001). By introducing B, C and Nimpurities into the MgO(001) surface, the interaction between the surface andthe supported metal adatoms can be adjusted. Impurity atoms act as strongbinding sites for Au and Pd adatoms and can help to produce highly dispersedmetal particles. The reactivity of metal atoms supported by doped MgO(001), asprobed by CO, is altered compared to their counterparts on pristine MgO(001).We find that Pd atoms on doped MgO(001) are less reactive than on perfectMgO(001). In contrast, Au adatoms bind CO much stronger when placed on dopedMgO(001). In the case of Au on N-doped MgO(001) we find that chargeredistribution between the metal atom and impurity takes place even when not indirect contact, which enhances the interaction of Au with CO. The presentedresults suggest possible ways for optimizing the reactivity of oxide supportedmetal catalysts through impurity engineering.

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