Understanding trends in the mercury oxidation activity of single-atom catalysts
Weijie Yang, Xuelu Chen, Yajun Feng, Fei Wang, Zhengyang Gao, Yanfeng Liu, Xunlei Ding, Hao Li
Abstract
Transition metal single-atom catalysts with nitrogen-doped carbon substrates were designed and analyzed as the catalysts to oxidize Hg 0 with O 2 , using density functional theory calculations, scaling relation analysis, and microkinetic modeling.
Topics & Concepts
CatalysisMercury (programming language)Transition metalDensity functional theoryAtom (system on chip)Nitrogen atomScalingInorganic chemistryNitrogenChemistryCarbon atomDopingCarbon fibersMaterials sciencePhysical chemistryComputational chemistryOrganic chemistryComputer scienceEmbedded systemComposite materialComposite numberGroup (periodic table)AlkylGeometryMathematicsOptoelectronicsProgramming languageCatalytic Processes in Materials ScienceMercury impact and mitigation studiesAdvanced Photocatalysis Techniques