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Identifier 000421865
Title First-principle Simulations for Photocatalytic Nanomaterials
Alternative Title Προσωμοιώσεις πρώτων αρχών για φωτοκαταλυτικά νανοϋλικά
Author Βριθιάς, Νικόλαος-Ραφαήλ
Thesis advisor Ρεμεδιάκης, Ιωάννης
Reviewer Κοπιδάκης, Γεώργιος
Κατσαράκης, Νικόλαος
Abstract We investigate the structure and properties of photocatalytic nanomaterials by using ab initio calculations using Density-Functional Theory (DFT). We focus on nanostructures of ZnO with substitutional Mn doping of the outmost surface layers. We begin by extensive preparatory benchmark calculations of the atomic and electronic structure of Zn, Ti, O2, wurtzite ZnO and anatase TiO2 in order to find the optimum computational parameters for our simulation. We simulate O- and metal-terminated slabs of ZnO(0001) and ZnO(000i) surfaces with five different concentrations of Mn on the surface Zn layer. For each case, we calculate the surface energy (γ), which is a measure of the stability, and the workfunction (φ), which is a descriptor of the photocatalytic activity. We find that O-terminated surfaces are by far more stable than metal-terminated ones in all cases, and they always have higher workfunctions. Doping by Mn increases the stability while at the same time it lowers the workfunction. Therefore, Mn is the ideal dopant for this system and it can be used to fine-tune the photocatalytic activity of ZnO.
Language English
Subject Photocatalysis
Issue date 2019-03-29
Collection   Faculty/Department--Faculty of Sciences and Engineering--Department of Materials Science and Technology--Post-graduate theses
  Type of Work--Post-graduate theses
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