MATEC Web Conf.
Volume 197, 2018The 3rd Annual Applied Science and Engineering Conference (AASEC 2018)
|Number of page(s)||3|
|Published online||12 September 2018|
Effect of charge on graphene vacancy for hydrogen storage application
Sampoerna University, Faculty of Engineering and Technology, Indonesia
* Corresponding author: email@example.com
We investigated the effect of charge to the interaction between a hydrogen molecule and a hydrogenated vacancy V11 in graphene surface based on density functional theory calculation. V11 is graphene mono-vacancy with two hydrogen atoms adsorbed at the edge of vacancy. The hydrogen molecule physisorbed on deformed V11 is shown to dissociate producing a known stable vacancy V211, in which two carbon atoms are mono-hydrogenated and another is di-hydrogenated at the edge of the vacancy. We found that additional electron charge to the system could influence the reaction pathways and reduced the energy barrier for dissociation adsorption and desorption process provides a basic understanding in the mechanism of hydrogenation processes on graphene vacancy for hydrogen storage aplication.
© The Authors, published by EDP Sciences, 2018
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