Detailed mechanism study of volatile organic compound decomposition and oxidation removal based on a ReaxFF MD method
Shuo Wang, Xiaoqing Wu, Xiao-Zhen Chen
Abstract
O. Detailed kinetic studies show that initial oxidation of toluene molecules raised by hydrogen abstraction reaction is the dominant step during toluene oxidation, which significantly improved the decomposition efficiency of toluene.
Topics & Concepts
ReaxFFTolueneChemistryVolatile organic compoundInert gasBenzaldehydeDecompositionActivation energyOxygenPhotochemistryChemical engineeringEnvironmental chemistryOrganic chemistryMoleculeCatalysisHydrogen bondEngineeringCatalytic Processes in Materials ScienceAtmospheric chemistry and aerosolsAdvanced Combustion Engine Technologies