Performance of the nitrogen reduction reaction on metal bound g-C<sub>6</sub>N<sub>6</sub>: a combined approach of machine learning and DFT
Moumita Mukherjee, Sayan Dutta, Madhusudan Ghosh, Partha Basuchowdhuri, Ayan Datta
Abstract
dominates over the other catalysts in a good agreement with DFT findings. This letter manifests the effectiveness of the soft voting technique in an ensemble-based classification model.
Topics & Concepts
Reduction (mathematics)NitrogenMetalChemistryMaterials scienceComputational chemistryMathematicsMetallurgyOrganic chemistryGeometryAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesCatalytic Processes in Materials Science