https://doi.org/10.1140/epjd/s10053-022-00556-7
Regular Article – Clusters and Nanostructures
A computational study of Aln− and Aln−1Pt− clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts
1
Department of Physics, Northeastern Illinois University, 60625, Chicago, IL, USA
2
Chemical Sciences and Engineering Division, Argonne National Laboratory, 60439, Lemont, IL, USA
Received:
5
August
2022
Accepted:
10
November
2022
Published online:
2
December
2022
Results of density functional theory calculations on Aln− and Aln−1Pt−, n = 2–8, clusters are presented and analyzed. The analysis includes different structural forms of the clusters characterized in terms of binding energy, spin and symmetry, and a comparative evaluation of various properties of the two systems viewed as connected through a single-Pt substitutional doping and examined in terms of their respective most stable structures. The Aln−1Pt− clusters are then used as a paradigmatic (model) case of single-atom nanocatalysts, with Pt as the catalytic center and Aln−1 as its support, to implement a uniform descriptor for gauging the tuning effects of all the parameters (“knobs”) of a nanocatalyst that include the identity of the active center and the material and size of its support.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjd/s10053-022-00556-7.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
