A computational study of direct CO <sub>2</sub> hydrogenation to methanol on Pd surfaces
Igor Kowalec, Lara Kabalan, C. Richard A. Catlow, Andrew J. Logsdail
Abstract
COOH would be the rate determining step in the conversion to methanol, for all surfaces, with activation barriers of 1.41, 1.51, and 0.84 eV on Pd (111), (100) and (110) facets, respectively. The Pd (110) surface exhibits overall lower activation energies than the most studied Pd (111) and (100) surfaces, and therefore should be considered in more detail in future Pd catalytic studies.
Topics & Concepts
ChemisorptionExothermic reactionEndothermic processCatalysisAdsorptionDensity functional theoryMethanolChemistryHydrogenSurface diffusionDiffusionPhysical chemistryActivation energyPalladiumChemical physicsInorganic chemistryComputational chemistryThermodynamicsOrganic chemistryPhysicsCatalysts for Methane ReformingCatalytic Processes in Materials ScienceCO2 Reduction Techniques and Catalysts