Perspective: On the active site model in computational catalyst screening

First-principles screening approaches exploiting energy trends in surface adsorption represent an unparalleled success story in recent computational catalysis research. Here we argue that our still limited understanding of the structure of active sites is one of the major bottlenecks towards an ever...

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Bibliographic Details
Published in:The Journal of chemical physics 2017-01, Vol.146 (4), p.040901-040901
Main Authors: Reuter, Karsten, Plaisance, Craig P., Oberhofer, Harald, Andersen, Mie
Format: Article
Language:English
Subjects:
Catalysis
Computation
Crystal lattices
Design optimization
First principles
Screening
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Summary:First-principles screening approaches exploiting energy trends in surface adsorption represent an unparalleled success story in recent computational catalysis research. Here we argue that our still limited understanding of the structure of active sites is one of the major bottlenecks towards an ever extended and reliable use of such computational screening for catalyst discovery. For low-index transition metal surfaces, the prevalently chosen high-symmetry (terrace and step) sites offered by the nominal bulk-truncated crystal lattice might be justified. For more complex surfaces and composite catalyst materials, computational screening studies will need to actively embrace a considerable uncertainty with respect to what truly are the active sites. By systematically exploring the space of possible active site motifs, such studies might eventually contribute towards a targeted design of optimized sites in future catalysts.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4974931