Density functional theory for modeling metal-semiconductor contacts, reaction pathways and oxidation states

by Sergey Posysaev (University of Oulu)

Wednesday 21 Nov 2018, 10:00 → 11:00 Europe/Stockholm

112:028

Density functional theory (DFT) is a well - established tool for calculating the properties of materials. The volume of DFT-related publications doubles every 5–6 years, which has resulted in the appearance of continuously growing open material databases, containing information on millions of compounds. Furthermore, the results of DFT computations are frequently coupled with experimental ones to strengthen the computational findings. In this t alk , several applications of DFT related to physics and chemistry are discussed. The conduc tivity between MoS 2 and transition metal nanoparticles is evaluated by calculating the electronic structure of two different models for the nanoparticles. Chemical bonding of Ni to the MoS 2 host is proven by the system ’ s band alignment. To meet the demand for cleaner fuel, the applicability of the (103) edge surface of molybdenum disulfide in relation to the early stages of the hydrodesulfurization (HDS) reaction is considered. The occurrence of the (103) edge surface of molybdenum disulfide in the XRD patterns is explained. A method for calculating oxidation states based on partial charges using open materials databases is suggested. We estimate the applicability of the method in the case of mixed valence compounds and surfaces, showing that DFT calculations can be used for the estimation of oxidation states.