Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo
Artikel i vetenskaplig tidskrift, 2019

Single-atom alloys, which are prepared byembedding isolated metal sites in host metals, are promisingsystems for improved catalyst selectivity. For technical applications, catalysts based on nanoparticles are preferred thanks to a large surface area. Herein, we investigate hydrogenation of acetylene to ethylene using kinetic MonteCarlo simulations based on density functional theory and compare the performance of Pd/Cu nanoparticles with Pd(111) and Pd/Cu(111). We find that embedding Pd in Cu systems strongly enhances the selectivity and that the reaction mechanism is fundamentally different for nanoparticles and extended surfaces. The reaction mechanism on nanoparticles is complex and involves elementary steps that proceed preferentially over different sites. Edge and corner sites on nanoparticles are predicted to lower the selectivity, and we infer that a rational design strategy in selective acetylene hydrogenation is to maximize the number of (111) sites in relation to edge sites for Pd/Cu nanoparticles.


Mikkel Jørgensen

Kompetenscentrum katalys (KCK)

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Kompetenscentrum katalys (KCK)

Journal of the American Chemical Society

0002-7863 (ISSN) 1520-5126 (eISSN)

Vol. 141 21 8541-8549

Länk mellan katalytisk aktivitet och kvantmekaniska beräkningar

Vetenskapsrådet (VR), 2017-01-01 -- 2020-12-31.



Biokemi och molekylärbiologi

Atom- och molekylfysik och optik


Nanovetenskap och nanoteknik (2010-2017)


C3SE (Chalmers Centre for Computational Science and Engineering)





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