Unraveling CO adsorption on model single-atom catalysts

Abstract

Modeling single-atom reactivity Noble metals often perform best for demanding reactions such as oxygen reduction, an effect often explained by the position of their d-band. One way to minimize the cost of noble metals is to disperse them as single atoms. To model the reactivity of supported single atoms, Hulva et al. evaporated different transition metals such as nickel, silver, and iridium on an Fe 3 O 4 (001) support. Single atoms adsorbed in the same twofold site between underlying rows of surface iron atoms. In studies of CO adsorption as a proxy for reactivity, the d-band was strongly affected by the charge transfer to the support and CO-induced structural changes. These effects can weaken the adsorption energy compared with the expected values based on electronic structure alone. Science , this issue p. 375