Microscopic oxidation reaction mechanism of methanol in H2O/CO2 impurities: A ReaxFF molecular dynamics study
Yang Yu, Yinsheng Yu, Songzhen Tang
Topics & Concepts
ReaxFFMethanolChemistryImpurityDissociation (chemistry)Molecular dynamicsReaction mechanismRedoxCatalysisReaction rateActivation energyPhysical chemistryPhotochemistryComputational chemistryInorganic chemistryOrganic chemistryInteratomic potentialCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsAdvanced Chemical Physics Studies