Can Doğan VURDU

Pt (111) yüzeyi ile hidrojen atomunun etkileşimi için LEPS potansiyel enerji yüzeyinin incelenmesi

Bu çalışmada, London-Eyring-Polanyi-Sato potansiyel fonksiyonunun kullanımı ile H atomu ile Pt (111) yüzeyi arasındaki potansiyel enerji yüzeyinin tanımlanması teorik olarak incelenmiştir. Yoğunluk fonksiyonel teorisi kullanılarak hesaplanan H – Pt(111) etkileşimine ait enerji değerleri, bu potansiyelin parametrelerinin lineer olmayan en küçük kareler yöntemi kullanılarak belirlenmesi için kullanılmıştır. Bu çalışma için, yüzeydeki dört simetrik alan, tepe bölgesi, köprü bölgesi, fcc- boşluk bölgesi ve hcp-boşluk bölgesi olarak düşünülmüştür. Potansiyel enerji yüzeyinin tanımlanmasıyla, hidrojen atomunun yüzeyde tutunabileceği ve alt yüzeye kolayca nüfuz edebileceği bölgeler tespit edilmiştir. Yüzeyin boş bölgerinin, H atomunun doğrudan alt yüzeye geçtiği ve H atomunun yüzey üzerinde kolaylıkla tutulabileceği bölgeler olduğu bulunmuştur.

Investigation of LEPS potential energy surface for the interaction of a Pt(111) surface with a hydrogen atom

In this work, the identification of a potential energy surface between H atom and Pt(111) surface has been studied through the use of London-Eyring-Polanyi-Sato potential energy function (PEF). The energy values for the H–Pt(111) interaction calculated using density functional theory were used to determine the parameters of this PEF by using a nonlinear least-squares method. For this study, four symmetric sites on the surface were considered as a top site, bridge site, fcc-hollow site and hcp hollow site. It can be determined which sites on the Pt surface are penetration region, adsorption site or scattering site by defining the potential energy surface. It is found that both of the hollow sites of the surface are regions where H atom can penetrate directly to subsurface and it can be held easily on the surface.

Keywords:

Potential energy surface, LEPS, Pt(111) surface adsorption,

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