A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface
Arunabhiram Chutia, Adam Thetford, Michail Stamatakis, C. Richard A. Catlow
Abstract
. Seven other elementary steps, involving the diffusion and adsorption of the surface intermediate species are also considered for a complete description of the mechanism. The geometrical and electronic properties of each of the reactants, products, and the transition states of the core elementary steps are presented. We also discuss the analysis of Bader charges and spin densities for the reactants, transition states and the products of these elementary steps. Our study indicates that the WGS reaction progresses simultaneously via the direct oxidation and the carboxyl paths on the Pd(100) surface.
Topics & Concepts
Water-gas shift reactionDensity functional theoryKinetic Monte CarloChemistryKinetic energyComputational chemistryReaction mechanismWater gasPhysical chemistryChemical physicsMonte Carlo methodThermodynamicsCatalysisPhysicsOrganic chemistrySyngasMathematicsQuantum mechanicsStatisticsAdvanced Chemical Physics StudiesCatalytic Processes in Materials Sciencenanoparticles nucleation surface interactions