1.
Chem Commun (Camb)
; 56(78): 11657-11660, 2020 Oct 01.
Article
in English
| MEDLINE
| ID: mdl-33000810
ABSTRACT
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. Our results indicate the highest activity when the adsorption energy of oxygen equals -0.83 eV. In detail, single-atom Pd catalyst exhibits the best catalytic activity with an energy barrier of 0.60 eV. Most importantly, this work provides a new insight for developing a highly accurate and robust prediction model for catalytic activity.