The structural motif transformations in 71-atom PtAlCu nanoalloys: A combined Atomistic−DFT study

The structural motif transformations are vital for the catalytic performance of nanoalloys. A growing body of evidence suggests that Pt-based binary and ternary heterogeneous catalysts are being designed to reduce cost and increase efficiency. The present study aimed to explore the relationship between composition, stress, and the structural families of 71-atom PtnAl52Cu19-n (n = 0–19) nanoalloys, combining Gupta and DFT calculations. We present evidence of the relationship between structural motif transformations, composition and pressure. Also, the segregation phenomena of nanoalloys were confirmed. Our general results are that PtAlCu nanoalloys have three different motifs (Ih, chiral Dh, and daisy) on the surface and 19-atom Dh motif in the inner site, and the daisy motif plays a role in promoting contract or deformation. [Display omitted] •Composition, alloying, and stress effects on the structural families of 71-atom PtAlCu nanoalloys are studied.•The segregation phenomena of nanoalloys were confirmed.•PtAlCu nanoalloys have three motifs (icosahedron, chiral decahedron, and daisy) on the surface.•Dh .→ chiral Dh transformations are extensively investigated.•The daisy motif promotes surface contract or deformation.