The structural motif transformations in 71-atom PtAlCu nanoalloys: A combined Atomistic-DFT study
Küçük Resim Yok
Tarih
2024
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Sa
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Pt -based nanoalloy, Segregation, Chiral decahedron, Daisy motif, Atomic pressure
Kaynak
Materials Chemistry and Physics
WoS Q Değeri
N/A
Scopus Q Değeri
Q1
Cilt
322