title: A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance.
abstract: We proposed a new solid state material for hydrogen storage, which consists of a combination of both transition and alkaline earth metal atoms decorating a boron-doped graphene surface. Hydrogen adsorption and desorption on this material was investigated using density functional theory calculations. We find that the diffusion barriers for H atom migration and desorption energies are lower than for the previously designed mediums and the proposed medium can reach the gravimetric capacity of ~6.5 wt % hydrogen, which is much higher than the DOE target for the year 2015. Molecular Dynamics simulations show that metal atoms are stably adsorbed on the B doped graphene surface without clustering, which will enhance the hydrogen storage capacity.
authors.affiliation: Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, R.O.C.
authors.forename: Santhanamoorthi
authors.initials: S
authors.lastname: Nachimuthu
authors.affiliation: Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, R.O.C.
authors.forename: Po-Jung
authors.initials: PJ
authors.lastname: Lai
authors.affiliation: Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, R.O.C.
authors.forename: Ermias Girma
authors.initials: EG
authors.lastname: Leggesse
authors.affiliation: Department of Chemical Engineering, National Taiwan University of Science and Technology, Taipei 106, Taiwan, R.O.C.
authors.forename: Jyh-Chiang
authors.initials: JC
authors.lastname: Jiang