Single-atom collaboration with cluster for accelerated nitrate electroreduction: Synergy revelation via machine learning and DFT calculations
Ruochen Zhu, Haoyu Wang, K. Tang, Xinyuan Yang, Xiuxian Zhao, Jiayuan Yu, Riming Hu
Topics & Concepts
Density functional theoryCatalysisCluster (spacecraft)ChemistryComputational chemistryNitrateLimitingReactivity (psychology)AdsorptionStability (learning theory)Selective catalytic reductionMetalReaction mechanismChemical physicsCoupled clusterTransition metalMachine learningNanotechnologyAmmoniaReduction (mathematics)Molecular descriptorElectronic structureMoleculeHybrid functionalHeterogeneous catalysisMechanism (biology)RedoxAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesElectrocatalysts for Energy Conversion