The structural motif transformations in 71-atom PtAlCu nanoalloys: A combined Atomistic−DFT study
Yazarlar (2)
Doç. Dr. Hüseyin YILDIRIM Karabük Üniversitesi, Türkiye
Haydar Arslan
Zonguldak Bülent Ecevit Üniversitesi, Türkiye
Zonguldak Bülent Ecevit Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | MATERIALS CHEMISTRY AND PHYSICS (Q2) | ||
| Dergi ISSN | 0254-0584 Dergi Bilgileri (2024) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 08-2024 |
| Cilt / Sayı / Sayfa | 322 / 129543 / 129543–0 | DOI | 10.1016/j.matchemphys.2024.129543 |
| Makale Linki | https://doi.org/10.1016/j.matchemphys.2024.129543 | ||
| UAK Araştırma Alanları |
Genel Fizik
Atom, Molekül ve Lazer Fiziği
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| 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. |
| Anahtar Kelimeler |
| Pt -based nanoalloy | Segregation | Chiral decahedron | Daisy motif | Atomic pressure |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Google Scholar | 5 |