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Unveiling high-performance single-atom alloy catalysts for alkane dehydrogenation through DFT and machine learning synergy

Haisong Feng, Zhen Ge, Yuan Deng, Pengxin Pu, Shiquan Zhao, Xin Song, Hao Yuan, Yaze Wu, Jing Yang, Yubing Si, Antonio Politano, Xin Zhang, Yong‐Wei Zhang

2025Journal of Catalysis10 citationsDOI

Topics & Concepts

DehydrogenationChemistryCatalysisAlkaneAlloyAtom (system on chip)Computational chemistryOrganic chemistryParallel computingComputer scienceCatalysis and Oxidation ReactionsMachine Learning in Materials ScienceCatalytic Processes in Materials Science
Unveiling high-performance single-atom alloy catalysts for alkane dehydrogenation through DFT and machine learning synergy | Litcius