First principles and machine learning based superior catalytic activities and selectivities for N<sub>2</sub> reduction in MBenes, defective 2D materials and 2D π-conjugated polymer-supported single atom catalysts
Mohammad Zafari, Arun S. Nissimagoudar, Muhammad Umer, Geunsik Lee, Kwang S. Kim
Abstract
The catalytic activity and selectivity can be improved for nitrogen fixation by using hollow sites and vacancy defects in 2D materials, while a new machine learning descriptor accelerates screening of efficient electrocatalysts.
Topics & Concepts
Conjugated systemCatalysisSelectivityNitrogen atomPolymerVacancy defectAtom (system on chip)Materials scienceFixation (population genetics)Reduction (mathematics)Combinatorial chemistryNanotechnologyChemistryOrganic chemistryComputer scienceCrystallographyMathematicsBiochemistryEmbedded systemGeometryGeneGroup (periodic table)Ammonia Synthesis and Nitrogen ReductionMXene and MAX Phase MaterialsAdvanced Photocatalysis Techniques