Adsorption of CO and desorption of CO2 interacting with Pt (111) surface: a combined density functional theory and Kinetic Monte Carlo simulation
Michael Mananghaya
Topics & Concepts
Density functional theoryAdsorptionDesorptionKinetic Monte CarloArrhenius equationDissociation (chemistry)ThermodynamicsChemistryPhysical chemistryKinetic energyMonte Carlo methodElementary reactionActivation energyComputational chemistryKineticsPhysicsQuantum mechanicsMathematicsStatisticsCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsAdvanced Chemical Physics Studies