Abstracts Book - IMRC 2018

• SC7-P016
H2 AND H ADSORPTION OVER METAL ORGANIC FRAMEWORK
MATERIAL Ni3(HITP)2
Cesar Cab 1 , José Pérez Alcocer 1 , Alejandro Tapia 1
1 Universidad Autónoma de Yucatán, Ingeniería Física, Mexico.
Recently, shortage and increase in the price of fossil fuels and the environmental
problems has promoted research to find new sources of energy. Hydrogen is
one of the most attractive due to its energy density of 33.3 kWh/Kg, besides, is
the most abundant chemical element in the universe and has a clean burning.
Despite its enormous energy density per unit mass, hydrogen as a carrier of
energy presents problems as a function of low energy density per unit volume,
making this element difficult to store and transport. Fortunately, hydrogen can
be stored in a wide variety of solid materials under various conditions of
pressure and temperature using chemical storage processes or by
physisorption. Materials implemented to carry out the storage of hydrogen are
usually porous materials. Carbon-based materials (fullerenes, nanotubes and
graphene), zeolites, among others are porous materials which have been
studied for hydrogen store. In this direction, a new class of solids known as
organometallic networks with outstanding properties have emerged in recent
years. Organometallic networks (MOFs) are made by inorganic bonds and
organic units through strong links. In this work we present results about the
adsorption of molecular and atomic hydrogen over the surface of the
organometallic graphenoid material Ni3(HITP)2 calculated with DFT and VASP
code with VDW correction. Physical adsorption reports a energy of 50meV over
the surface. No changes in semiconductor character is observed in DOS.
Acknowledgment:
The authors acknowledge the Facultad de Ingeniería of the Universidad
Autónoma de Yucatán (FIUADY) for easing this work and the Consejo Nacional
de Ciencia y Tecnología (CONACYT) of Mexico, for its support under Projects
FOMIX-170297 and 255571 of the CB2015.
Keywords: Organometallic, Hydrogen storage, adsorption
Presenting authors email: cesar.cauich@correo.uady.mx