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Heterogeneous N-heterocyclic carbenes supported single-atom catalysts for nitrogen fixation: A combined density functional theory and machine learning study

Jingchao Sun, Dian Zheng, Fei Deng, Sitong Liu, Yunhao Xie, Ying Liu, Jing Xu, Wei Liu, Wei Liu

2023Applied Surface Science27 citationsDOI

Topics & Concepts

CatalysisDensity functional theoryChemistryCarbeneTransition metalNitrogenSelectivityComputational chemistryOrganic chemistryAmmonia Synthesis and Nitrogen ReductionAsymmetric Hydrogenation and CatalysisNanomaterials for catalytic reactions
Heterogeneous N-heterocyclic carbenes supported single-atom catalysts for nitrogen fixation: A combined density functional theory and machine learning study | Litcius