A computational study of Aln− and Aln− 1Pt− clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts
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.
The European Physical Journal D
Acioli, Paulo H. and Jellinek, Julius, "A computational study of Aln− and Aln− 1Pt− clusters: the effects of doping and a uniform tuning gauge for single-atom nanocatalysts" (2022). Physics Faculty Publications. 14.