Speaker
Herzain Isaac Rivera Arrieta
(Fritz Haber Institute of the Max Planck Society)
Description
An accurate description of the surface of Pd-based catalysts under reaction conditions is a critical step toward a deeper understanding of catalyst reactivity. Herein, by modeling the phase diagram of the (111) and (100) surfaces of face-centered cubic Pd via ab initio atomistic thermodynamics, we predict the stable hydrogen coverages for a wide range of temperatures and H2 pressures. The hydrogen coverage at the experimental conditions used for CO2 hydrogenation plays a major role in the reactivity, as it hinders the chemisorption of activated CO2. The calculated data will serve as basis for subsequent subgroup-discovery analysis on CO2 activation.
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Primary author
Herzain Isaac Rivera Arrieta
(Fritz Haber Institute of the Max Planck Society)
