Catalysis at Metal/Oxide Interfaces: Density Functional Theory and Microkinetic Modeling of Water Gas Shift at Pt/MgO Boundaries
Pushkar Ghanekar, Joseph Kubal, Yanran Cui, Garrett M. Mitchell, W. Nicholas Delgass, Fabio H. Ribeiro, Jeffrey Greeley
Topics & Concepts
Water-gas shift reactionCatalysisOxideDensity functional theoryChemistryCarbon monoxideHeterogeneous catalysisReactivity (psychology)Ab initioChemical physicsNanoparticleNanowireComputational chemistryPhysical chemistryNanotechnologyMaterials scienceOrganic chemistryPathologyMedicineAlternative medicineCatalytic Processes in Materials ScienceCopper-based nanomaterials and applicationsAmmonia Synthesis and Nitrogen Reduction