3RD INTERNATIONAL CONGRESS ON TECHNOLOGY - ENGINEERING & SCIENCE - Kuala Lumpur - Malaysia (2017-02-09)

Graphene Catalyst For Hydrogen Storage

Exploring the storage and transfer of hydrogen in low dimensional materials, such as graphene and transition metal dichalcogenides,is intriguing and might provide promising solutions for the future energy technologies [1]. In particular, it is important to understand the existence of hydroxyl functional groups and its distribution on the catalytic graphene surface [2]. In this study, we report results of density functional theory calculations on the storage and distribution of hydroxyl functional groups over graphene oxide surface and its temperature dependence. The calculations show that both epoxide and hydroxide functional groups tend to aggregatein the form of island domains. We will also discuss results of ab initio molecular dynamics calculations on the experimentally observed reduction process of hydrogenatoms on graphene oxide surface at the elevated temperature. [1] M. Pumera, Energy Environ. Sci., 2011, 4, 668. [2] D. W. Boukhvalov and M. I. Katsnelson, J. Phys.: Condens. Matter, 2009, 21, 344205. Acknowledgement This work is supported by the visiting fellowship research program (No. P2016-1161) in National University of Mongolia.
Dorj Odkhuu, Namsrai Tsogbadrakh, Chun Feng