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Innovative Energy & Research | ISSN: 2576-1463 | Volume 7
Renewable Energy and Resources
Energy Materials and Fuel Cell Research
2
nd
International Conference on
&
August 27-28, 2018 | Boston, USA
Hydrogen storage in Ti atoms decorated Boron-Nitrogen doped graphene: Effects of electric field on
hydrogen adsorption and desorption
Santhanamoorthi Nachimuthu
and
Jyh-Chiang Jiang
National Taiwan University of Science & Technology, Taiwan
I
n the last two decades, the significant efforts have been made to develop alternative energy sources instead of fossil fuels because of
increasing CO
2
emissions and the environmental impacts. Besides; hydrogen has been concerned to be an ideal clean energy carrier
among the other renewable energy sources because of its environmental friendliness. However, some challenges have to be addressed
before hydrogen will become a conventional and commonly available energy carrier. Carbon-based materials such as graphene and
carbon nanotubes have been designed for hydrogen storage due to their large surface area, lightweight, and tunable properties.
Recently, we proposed a new strategy in which we considered three pure transition metal (TM) atoms or/and a combination of two
TM atoms and one alkali earth metal atom (AEM) with high, medium and low hydrogen adsorption energies. These different metal
atoms are used to decorate the Boron doped graphene sheet (BDG) and investigated their performance towards hydrogen storage
capacity through the spillover mechanism using first-principles calculations. Our results indicate that that the activation energies
for H atom diffusion are much smaller, indicating that a fast H diffusion on this proposed surface can be achieved. These TM and
AEM atoms decorated BDG surface can have the maximum hydrogen gravimetric capacity of 6.4% for double-sided adsorptions. To
further achieve higher gravimetric density, in this study, we have considered Ti atoms decorated on the Boron and Nitrogen co-doped
graphene surface (BNDG) because B–N pair is isoelectronic to the C–C pair. However, controlling the binding strength of metal
atoms with that of the BNDG surface is an important issue in the application of hydrogen storage. The recent studies have shown that
the binding strength between the metal atom and the substrate can be controlled by means of applying an external electric field. Thus,
the effects of the external electric field, as well as the effects of applying point charges on the designed medium towards its hydrogen
storage capacity, will be discussed. We have also explored the stability of the decoration of metal atoms on BNDG sheet at higher
temperatures using molecular dynamics simulations.
santhanamoorthi@gmail.comInnov Ener Res 2018, Volume 7
DOI: 10.4172/2576-1463-C2-006