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Density functional theory and machine learning method for the rapid screening of dual-atom catalysts in N2 electroreduction

Qingchen Li, Nan Xia, Yaping Zhu, Yan Gao, Yahui Liu, Haifeng Wang

2025Chemical Engineering Journal15 citationsDOI

Topics & Concepts

Dual (grammatical number)Density functional theoryCatalysisAtom (system on chip)ChemistryComputational chemistryMaterials scienceComputer scienceOrganic chemistryEmbedded systemLiteratureArtAmmonia Synthesis and Nitrogen ReductionCatalytic Processes in Materials ScienceMachine Learning in Materials Science
Density functional theory and machine learning method for the rapid screening of dual-atom catalysts in N2 electroreduction | Litcius