Bimetalik CuPt Nanoparçacıkların Stabilitesi, Yapısal ve Elektronik Özellikleri

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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