Abstract
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. Here we show that combining well-defined model catalysts, atmospheric pressure reaction kinetics, DFT calculations and microkinetic modeling enables to rationalize the particle size effect based on the abundance and the specific properties of the contributing surface facets.
Highlights
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent
Pd nanoparticles (NPs) were grown impurity-free on Al2O3 model supports under clean ultrahigh vacuum (UHV) conditions, with exact control over the nucleation density and the Pd amount
Our calculations show that the first hydrogenation step, forming the intermediate 2-butyl 8*, governs the hydrogenation of 1* and they confirm that this alkyl intermediate is crucial on Pd(111), Pd(100), Pd(110) and Pd(211)
Summary
The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. After UHV preparation, the various Pd/Al2O3 model catalysts (mean NP diameter from 2 nm to 8 nm) were transferred in UHV to a “high-pressure” reaction cell[52], where batch reactor kinetic studies of 1-butene isomerization and hydrogenation were carried out at atmospheric pressure.
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