Abstracts Book - IMRC 2018

• SF3-O037
DFT STUDY OF THE INTERACTION BETWEEN ZNO(103) SURFACE
AND CO FOR CATALYTIC PURPOSE
Oscar Alberto Lopez Galan 1 , Guillermo Carbajal Franco 1
1 Instituto Tecnológico de Toluca, Division of Graduate Studies and Research, Mexico.
As semiconductor, Zinc Oxide (ZnO) has prove to be a remarkable material in
several catalytic processes. However, considering that the catalytic reaction
occurs solely between the surface and the molecules in contact with it, the
process is considered a function of the electronic characteristic of the surface
itself. From this, the hole catalytic reaction could be improved by merely
exposing the right crystal plane to the reactant molecules. In this work, by
carrying out DFT calculations, the catalytic capabilities of a laboratory-obtained
nano-structure thin-film with a preferential orientation on the (103) direction
were put to test in the aim to be used in the oxidation process of waste-products
compounds, like for example, CO. Conforming with the calculations preformed,
the CO molecules are absorbed in preferential sites, where by analyzing the
Density of States (DOS), the absorption and subsequent oxidation of CO to CO 2
are highly engage by pre-absorbed species in the surface such as O and OH, that
act as acceptor-like surface-states, showing that this catalytic process is
thermodynamically favorable and tuned by the exposition to the (103) ZnO
surface.
Acknowledgment:
The authors gratefully acknowledge to Instituto Tecnológico de Toluca by
supporting this proyect.
Keywords: Surface, Oxidation, ZnO-CO
Presenting authors email: olopezg@toluca.tecnm.mx