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
Department of Physics, Northeastern Illinois University, 60625, Chicago, IL, USA
2 Chemical Sciences and Engineering Division, Argonne National Laboratory, 60439, Lemont, IL, USA
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.
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