Adsorptions of hydrogen on graphene and other forms of carbon structures: First principle calculations

Carbon can exist in various structural forms (graphite, graphene, graphene-nanoribbon and flake) and these are technologically very important materials. On the other hand, hydrogen incorporation in these materials can significantly affect their structural and electronic properties. As it is difficult to observe hydrogenation processes directly in experiment and to measure the electronic states at atomic scale, first-principle calculations are widely used to investigate the interaction between hydrogen and various carbon-based structures in past years. In this article, we briefly review work done in recent years, theoretical understanding on the interaction between hydrogen and different forms of carbon materials and present a number of strategies to modify the properties of carbon-based systems.