Microscopic mechanism and kinetics of NO heterogeneous reduction on char surface: A density functional theory study
Yifeng Chen, Sheng Su, Tao Liu, Yawei Song, Xin Wang, Mengxia Qing, Yi Wang, Song Hu, Zhongxiao Zhang, Jun Xiang
Topics & Concepts
ChemisorptionChemistryDensity functional theoryMulliken population analysisReaction rate constantRate-determining stepPhysical chemistryBond orderComputational chemistryCharAtom (system on chip)KineticsThermodynamicsBond lengthChemical physicsCatalysisMoleculeOrganic chemistryPhysicsAdsorptionCombustionQuantum mechanicsComputer scienceEmbedded systemCatalytic Processes in Materials ScienceIndustrial Gas Emission ControlAmmonia Synthesis and Nitrogen Reduction