First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
Rui Xu, Jan Meisner, Alexander M. Chang, Keiran C. Thompson, Todd J. Martı́nez
Abstract
The methane pyrolysis reaction network is constructed from first principles in the ab initio nanoreactor, going from reaction discovery through ab initio molecular dynamics to chemical kinetic modeling and comparison to experiments.
Topics & Concepts
NanoreactorAb initioElementary reactionTransition state theoryChemistryComputational chemistryKinetic Monte CarloKinetic energyReaction rateMethaneTransition stateStatistical physicsMonte Carlo methodReaction rate constantPhysicsKineticsOrganic chemistryMathematicsCatalysisQuantum mechanicsStatisticsAdvanced Chemical Physics StudiesMachine Learning in Materials ScienceCatalysis and Oxidation Reactions