期刊
CHEMICAL COMMUNICATIONS
卷 56, 期 78, 页码 11657-11660出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cc05320a
关键词
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资金
- National Key Research and Development Program of China [2016YFA0202401]
- Beijing Natural Science Foundation [2182066]
- Natural Science Foundation of Hebei Province of China [B2018502067, E2020502023]
- Fundamental Research Funds for the Central Universities [2020MS104]
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.
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