Screening the activity of single-atom catalysts for the catalytic oxidation of sulfur dioxide with a kinetic activity model.

An accurate prediction model of catalytic activity is crucial for both structure design and activity regulation of catalysts. Here, a kinetic activity model is developed to study the activity of single-atom catalysts (SACs) in catalytic oxidation of sulfur dioxide. Using the adsorption energy of the oxygen atom as a descriptor, the catalytic activities of 132 SACs were explored.