Abstracts Book - IMRC 2018

• SA1-O010
INTERACTION OF POTASSIUM NITRATE WITH GRAPHENE OXIDE:
A FIRST PRINCIPLES CALCULATION
Adrian Montero Rangel 1 , Gabriel Ivan Canto Santana 1 , Gustavo Dominguez Rodriguez 1 , Jorge
Alejandro Tapia Gonzalez 2
1
Universidad Autónoma de Campeche, CICORR, Mexico. 2 Universidad Autónoma de Yucatán,
FIUADY, Mexico.
Currently, a fast release of fertilizers in soils causes a considerable loss of
nutrients, producing environmental problems, reduced efficiency and an
increase in costs of crop production. As a consequence, the development of
advanced fertilizers with a slower release is useful for rendering better yields. In
this work, we performed calculations in order to characterize the behavior of a
commonly used fertilizer, the potassium nitrate, when interacting with the
functional groups present in the graphene oxide, such as hydroxyl and epoxy.
We use density functional theory calculations with a Linear Combination of
Atomic Orbitals as a basis set which is implemented in the SIESTA code. We
found an adsorption energy were in the range 0.44-0.61 eV for the interaction
between potassium nitrate and graphene functionalized with an isolated epoxy,
being the top position more preferential than the bridge and hole positions. The
O--K distances were in the range of 2.70-2.75 Å and the O--N ones vary 4.60 to
4.75 Å. While the distances O--K and O--N were 2.75 Å and 4.66 Å, respectively,
which were the functional groups that presented a high adsorption energy. The
different configurations of couples of epoxy groups on the surface were also
studied, they show an adsorption energy in the range of 0.38 -0.61 eV, being the
epoxy couple in para position the most favorable one with an adsorption energy
of 0.61 eV and an O--K minimum distance of 2.75 Å.
Acknowledgment:
Thanks to CONACYT ,UAC and FIUADY.
Keywords: Graphene oxide, Nitrate, Fertilizer
Presenting authors email: al058031@uacam.mx