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).
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