Screening the activity of single-atom catalysts for the catalytic oxidation of sulfur dioxide with a kinetic activity model
Weijie Yang, Hanyu Huang, Xiaoshuo Liu, Jianuo Ren, Kai Ma, Zhuohong Pan, Zhao Ding, Xunlei Ding, Zhengyang Gao
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.