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The STEPDYN project aims to develop accurate models for the reactive scattering of small molecules on stepped metal surfaces, focusing on hydrogen and methane dissociation processes. This research is crucial for understanding heterogeneous catalytic processes relevant to energy applications.
With STEPDYN I propose to achieve for the first time an accurate theoretical and computational modelling of the reactive scattering of small molecules on stepped metal surfaces.
The aim is to close the ‘material gap’ in our fundamental understanding of heterogeneous catalytic processes at the gas/solid interface, since stepped surfaces are close models of the active sites of catalyst particles.
Specifically, I will focus on two processes:(i)dissociation of H2 on the stepped surface (211) of copp…
UNIVERSITEIT LEIDEN
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