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Density functional theory for modeling metal-semiconductor contacts, reaction pathways and oxidation states
(University of Oulu)
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
, several applications of DFT related to physics and chemistry are discussed.
tivity between MoS
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
host is proven by the system
s band alignment. To meet the
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.