Density functional theory for modeling metalsemiconductor contacts, reaction pathways and oxidation states
Nordita seminar
Wednesday 21 November 2018
from 10:00
to 11:00 at
112:028
Speaker :
Sergey Posysaev (University of Oulu)
Abstract :
Density functional theory
(DFT) is a well

established tool for calculating the properties of
materials. The volume of DFTrelated 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.