Mutual modulation<i>via</i>charge transfer and unpaired electrons of catalytic sites for the superior intrinsic activity of N<sub>2</sub>reduction: from high-throughput computation assisted with a machine learning perspective
Zheng Shu, Hejin Yan, Hongfei Chen, Yongqing Cai
Abstract
DFT combined with machine learning methods are explored for the rational design of nitrogen reduction reaction (NRR) single-atom catalysts of supported by molybdenum disulfide MoS 2 .
Topics & Concepts
Molybdenum disulfideCatalysisUnpaired electronRational designElectron transferChemistryAtom (system on chip)Chemical physicsComputational chemistryMaterials scienceNanotechnologyPhotochemistryComputer scienceMoleculeOrganic chemistryEmbedded systemMetallurgyAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesHydrogen Storage and Materials