Theoretical design principles of metal catalysts for selective ammonia oxidation from high throughput computation
Jiaqiang Yang, Xi Chen, Zhang Liu, Qingbo Wang, Yanwei Wen, Aimin Zhang, Rong Chen, Bin Shan
Abstract
High throughput calculation is performed to reveal the ruling laws of catalytic performance and further screen potential alloy catalysts with high activity and selectivity for selective catalytic oxidation of ammonia (NH 3 -SCO).
Topics & Concepts
CatalysisThroughputAmmoniaSelectivityMetalChemistryAlloyComputationInorganic chemistryMaterials scienceComputer scienceOrganic chemistryTelecommunicationsWirelessAlgorithmCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis Techniques