Fundamental knowledge of structure-activity correlations for heterogeneous single-atom catalysts(SACs)is essential in guiding catalytic design.While linear scaling relations are powerful for predicting the performance...Fundamental knowledge of structure-activity correlations for heterogeneous single-atom catalysts(SACs)is essential in guiding catalytic design.While linear scaling relations are powerful for predicting the performance of traditionalmetal catalysts,they appear to fail with the involvement of SACs.Comparing the catalytic CO oxidation activity of different atomically dispersed metals(3d,4d,and 5d)in conjunction with computational modeling enabled us to establish multiple scaling relations between the activity and simply calculated descriptors.展开更多
基金the National University of Singapore(NUS)Flagship Green Energy Program(grant nos.R-279-000-553-646 and R-279-000-553-731)and the National Natural Science Foundation of China(grant nos.92061109,22033005,and 22038002)for their financial support.N.Y.and J.L.thank the Asian Universities Alliance(AUA)Scholars Award for the sponsorship.Q.Y.acknowledges the hospitality of NUS and Tsinghua University during her sabbatical visit.This work was partially sponsored by the Guangdong Provincial Key Laboratory of Catalysis(grant no.2020B121201002)and the Natural Science Basic Research Program of Shaanxi(2021JCW-20 and S2020-JC-WT-0001).
文摘Fundamental knowledge of structure-activity correlations for heterogeneous single-atom catalysts(SACs)is essential in guiding catalytic design.While linear scaling relations are powerful for predicting the performance of traditionalmetal catalysts,they appear to fail with the involvement of SACs.Comparing the catalytic CO oxidation activity of different atomically dispersed metals(3d,4d,and 5d)in conjunction with computational modeling enabled us to establish multiple scaling relations between the activity and simply calculated descriptors.
