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A computational study of Aln− and Aln−1Pt− clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts

  • Regular Article – Clusters and Nanostructures
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Abstract

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.

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Data Availability Statement

This manuscript has data included as electronic supplementary material. The online version of this article contains supplementary material, which is available to authorized users.

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Acknowledgements

The work at Argonne was supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy under Contract No. DE-AC02-06CH11357 (J.J.) This research used in part the resources of the National Energy Research Scientific Computing Center (NERSC) supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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  1. Department of Physics, Northeastern Illinois University, Chicago, IL, 60625, USA

    Paulo H. Acioli

  2. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, IL, 60439, USA

    Julius Jellinek

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Acioli, P.H., Jellinek, J. A computational study of Aln− and Aln−1Pt− clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts. Eur. Phys. J. D 76, 230 (2022). https://doi.org/10.1140/epjd/s10053-022-00556-7

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