Bimetalik CuPt Nanoparçacıkların Stabilitesi, Yapısal ve Elektronik Özellikleri

Yıl 2019, Cilt: 10 Sayı: 2, 511 - 522, 20.06.2019

Mikail Aslan

https://doi.org/10.24012/dumf.506155

Öz

Pt
temelli Nanopaçacıklar oksijen azaltma reaksiyonları, polimer elektrolit
membranlı yakıt pillerinde metanol oksidasyonu, heterojen NO_x
azaltımı ve fotokatalitik olarak hidrojen üretimi gibi uygulamalarda yaygın
olarak kullanılmaktadır. Bu çalışmada, bimetalik CuPt nanoparçacıkların süper
bilgisayarlar kullanarak modelleme ve simülasyonunu yaptık. Yöntem olarak
genetik algoritma tabanlı yoğunluk fonksiyonel teorisini kullandık. CuPt
nanoparçacıklarının stabilitesi, yapısal ve elektronik özellikleri ayrıntılı
bir şekilde incelendi. Ayrıca nanopaçacıkların geometrik yapıları modellendi.
Geometrik yapının belirlenmesi ve değiştirilme kabiliyeti katalizör olarak
tasarlanan malzemenin aktif olan yüzeyini ayarlanması için önemlidir. Elde
edilen sonuçlara göre Cu elementi yapının merkezinde, Pt elementi yapının
kenarında durma eğiliminde olduğunu söyleyebiliriz. Ayrıca Cu₃Pt₂
nanoparçacığın kısmi yoğunluk durumu ve XRD analizleri hesaplandı. İlk aşama
olarak, Pt katalizör maliyetlerinin azaltılması için Pt tabanlı Cu
nanoparçacıklarının alternatif olarak düşünülebileceğini öneriyoruz.  

Anahtar Kelimeler

Nanoparçacıklar, DFT, Yoğunluk Fonksiyonel Teorisi, Bimetaller, Katalizörler, Genetik Algoritma

Kaynakça

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