文章基本信息

标题：Effect of charge on graphene vacancy for hydrogen storage application
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作者：Gagus Ketut Sunnardianto ; Intan Ayu Larasati ; Farid Triawan 等
期刊名称：MATEC Web of Conferences
电子版ISSN：2261-236X
出版年度：2018
卷号：197
DOI：10.1051/matecconf/201819704001
语种：English
出版社：EDP Sciences
摘要：We investigated the effect of charge to the interaction between a hydrogen molecule and a hydrogenated vacancy V11in graphene surface based on density functional theory calculation. V11is 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.