Update of the present decomposition mechanisms of ammonia: A combined ReaxFF, DFT and chemkin study
Hai Zhang, Yutong Hu, Wenyang Liu, Chuanjin Zhao, Weidong Fan
Topics & Concepts
CHEMKINReaxFFAmmoniaDecompositionChemistryComputational chemistryOrganic chemistryMolecular dynamicsCombustionInteratomic potentialAdvanced Chemical Physics StudiesAtmospheric chemistry and aerosolsCatalytic Processes in Materials Science