(406h) Automated Microscopic Reaction Path Analysis of Methane Dehydrogenation on Ptsn Catalysts
In this work, we developed an automated method to probe all relevant adsorption sites, diffusion paths, and reaction barriers for methane dehydrogenation to carbon on the surfaces of a variety of PtSn nanocatalysts. Combined with microkinetic modeling, we reveal the catalytic activity of different nanoparticles and show that there are PtSn nanoclusters of special size and shape that destabilize the binding of carbon, and are thus less prone to coke formation compared to Pt(111). These results could explain previous experimental outcomes and may help guiding the development of strategies for improved catalysts.
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