A universal descriptor for two-dimensional carbon nitride-based single-atom electrocatalysts towards the nitrogen reduction reaction
Mengmeng Xu, Yujin Ji, Yuyang Qin, Huilong Dong, Youyong Li
Abstract
A universal descriptor was constructed by combining DFT calculations and machine learning to predict highly active NRR electrocatalysts based on transition metal atom anchored 2D carbon nitrides with varied C/N ratios (TM@CN x ).
Topics & Concepts
NitrideReduction (mathematics)Carbon fibersNitrogenAtom (system on chip)Nitrogen atomMaterials scienceCarbon atomChemistryNanotechnologyMathematicsComputer scienceParallel computingGroup (periodic table)GeometryComposite materialLayer (electronics)Organic chemistryComposite numberAlkylAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesElectrocatalysts for Energy Conversion