Cu-Pd Nanoalaşımlarının Yapısal, Enerjik ve Basınç Özelliklerinin İncelenmesi: Atomistik ve Yoğunluk Fonksiyonel Teorisi Hesaplamalarının Birleştirilmiş Çalışması

Yıl 2025, Cilt: 25 Sayı: 5, 1053 - 1061, 01.10.2025

Hüseyin Yıldırım

https://doi.org/10.35414/akufemubid.1643569

Öz

İkili nanoalaşımlar daha fazla yapısal çeşitlilikleri nedeniyle ayarlanabilir katalitik özellikler sergilemektedir. Literatürde artan çalışmalar, Pd bazlı ikili heterojen katalizörlerin verimliliği artırmak ve maliyeti düşürmek için tasarlandığını göstermektedir. Bu çalışma, 19 atomlu CunPd19-n (n=0-19) nanoalaşımlarının yapısal, enerjik ve basınç özellikleri üzerindeki kompozisyon etkisini Gupta ve DFT hesaplamalarını birleştirerek göstermeyi amaçlamıştır. Cu ve Pd atomlarının nanoalaşımın iç kısmına veya yüzeyine yerleşme tercihinin atomik yarıçapa göre belirlendiği doğrulanmıştır. CunPd19-n (n=0-19) nanoalaşımlarının hem Gupta hem de DFT düzeyindeki fazlalık enerji analizine göre enerjik olarak karışıma uygun olduğu bulunmuştur. Cu-Pd bağlarının sayısı ile fazlalık enerji arasındaki ilişki doğrulanmıştır. CunPd19-n (n=0-19) nanoalaşımlarının basınç değerlerinin metal nanoparçacıkların doğal basınç modeline uygun olduğu elde edilmiştir.

Anahtar Kelimeler

Pd-bazlı nanoalaşımlar , Gupta potansiyeli , Yoğunluk Fonksiyonel Teorisi , Atomik basınç

Proje Numarası

KBÜBAP-25-DS-008

Teşekkür

Bu çalışma, Karabük Üniversitesi KBÜBAP-25-DS-008 nolu proje kapsamında yapılmıştır.

Investigation of the structural, energetic, and pressure properties of the Cu-Pd nanoalloys: Combined Study of the Atomistic and Density Functional Theory Calculations

Öz

Binary nanoalloys exhibit tunable catalytic properties due to their further structural variety. Increasing studies in the literature show that Pd-based binary heterogeneous catalysts are designed to improve efficiency and reduce cost. This study aimed to show the composition effect on structural, energetic, and pressure properties of 19-atom CunPd19-n (n=0-19) nanoalloys by combining Gupta and DFT calculations. It was confirmed that the atomic radius determines the preference of Cu and Pd atoms to locate in the inner site or on the surface of the nanoalloy. CunPd19-n (n=0-19) nanoalloys were energetically suitable for mixing according to both Gupta and DFT level excess energy analysis. The relationship between the number of Cu-Pd bonds and excess energy was confirmed. It was obtained that the pressure values of CunPd19-n (n=0-19) nanoalloys were proper for the natural pressure model of metal nanoparticles.

Anahtar Kelimeler

Pd-based nanoalloys , Gupta potential , Density Functional Theory , Atomic pressure

Proje Numarası

KBÜBAP-25-DS-008

Kaynakça

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