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Title Ab-Initio Insights on Adsorption on ZnO Surfaces Doped with Mn
Author Λούσα, Μαργαρίτα
Thesis advisor Ρεμεδιάκης, Ιωάννης
Abstract Zinc Oxide (ZnO) is a wide-bandgap semiconductor material that has been extensively studied due to its unique electronic and optical properties, which play a crucial role in a variety of applications such as rubber, adhesives, pig- ments, batteries and main different catalytic applications to mention just a few. Moreover, adsorption is a well known aspect in catalysis and in some cases the degree of adsorption can also be used as an indicator of the catalytic activity of a material. The main focus on this thesis will be the simulation of molecular adsorption on ZnO surface slabs doped with Mn. Simulations of adsorption on Mn-doped ZnO surfaces, can provide important insight into the catalytic properties of the material and aid in the development of more efficient and selective catalysts. We consider adsorption of model molecule such as CO and H on its surface. We focus on the adsorption energy and in particular, how it depends on adsorption site and Mn content. The simulations are performed using the Vienna Ab-initio Simulation Package (VASP), one of the most widely used in the field of compu- tational materials science, which performs first-principles electronic structure calculations using DFT(Density Functional Theory).
Language Greek
Issue date 2023
Collection   School/Department--School of Sciences and Engineering--Department of Materials Science and Technology--Graduate theses
  Type of Work--Graduate theses
Permanent Link https://elocus.lib.uoc.gr//dlib/a/d/c/metadata-dlib-1703844895-102352-24713.tkl Bookmark and Share
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