Abstracts Book - IMRC 2018

• SA1-P033
STUDY OF STORAGE OF HYDROGEN IN THE MATERIAL CARBON
BCC-C6
Cesar Cab 1 , Raúl Arias 1 , Alejandro Tapia 1
1 Universidad Autónoma de Yucatán, Ingeniería Física, Mexico.
Carbon has properties that allow it to perform in a wide range of applications in
different areas. Both, the intrinsic properties of its phases and their applications,
have increased in recent years the general interest in the study of various and
novel allotropic phases of this element in order to know their properties and
take full advantage of them. In particular CBCC-C6 is a crystalline structure of
carbon that was proposed in the year 2003 the discovery of a new phase of
carbon in the place of the collision of a meteorite in Popigai, Russia. This
phenomenon caused the formation of impact diamonds on the crater, where a
sample was recovered for the purpose of studying its nature. The purpose of
this work is study the factibility of use the surfaces 111 and 110 of this new
material as H2 adsorber. This was carried out using DFT calculations with SIESTA
code with VDW-DF2 corrections. Resulting adsorption energies are 12.0 meV
and 54.3 meV for 111 and 110 surfaces respectively. In that calculations,
counterpoised BSSE corrections was used. Finally, we propose a new periodic
material based in both surfaces for H2 storage.
Acknowledgment:
This work was supported by Consejo Nacional de Ciencia y Tecnología
(CONACYT) of Mexico, under Project 255571 of the CB2015.
Keywords: Carbon BCC-C6, Surfaces, Hydrogen storage
Presenting authors email: cesar.cauich@correo.uady.mx