Browsing Theses and Dissertations by Subject "Prof Sandro Scandolo"
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Ab Initio Density Study of N and O Coadsorption on Pt(100) and Pt(111)
(2009-11-13)We have used ab initio density functional theory to study the coadsorption of N and O on Pt(100) and Pt(111) surfaces. Our calculations show that on Pt(100) the most favourable site is the hollow site for N and the bridge ...
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First Principle Study: Absorption of Molecular Hydrogen Sulphide on Gold Clusters
(2009-11-13)We present theoretical results of the study of H 2 S adsorption on gold cluster Au n (n = 1, 5) using density functional theory with Perdew-Burke-Ernzerhof (PBE) exchange-correlation energy functional. Minimum energy ...
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