Hydrogen storage in Al and Ti dispersed on graphene with boron substitution: First-principles calculations
- Authors
- Park, Hong-Lae; Chung, Yong-Chae
- Issue Date
- Oct-2010
- Publisher
- ELSEVIER
- Keywords
- Hydrogen storage; Graphene; Al; Ti; Ab initio; Density functional theory
- Citation
- COMPUTATIONAL MATERIALS SCIENCE, v.49, no.4, pp.S297 - S301
- Indexed
- SCIE
SCOPUS
- Journal Title
- COMPUTATIONAL MATERIALS SCIENCE
- Volume
- 49
- Number
- 4
- Start Page
- S297
- End Page
- S301
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/173641
- DOI
- 10.1016/j.commatsci.2010.02.016
- ISSN
- 0927-0256
- Abstract
- The characteristics of hydrogen adsorption on Al and Ti metal atoms dispersed on graphene with boron substitution is investigated including metal adatom clustering and electronic structure of H-2/metal-adsorbed graphene using density functional theory calculations. It is found that Al and Ti atoms are well dispersed on boron-substituted graphene and can form a (2 x 2) pattern because clustering of metal atoms is hindered by the repulsive Coulomb interaction between metal adatoms and strong bonding force between dispersed metal atom and boron-substituted graphene. In addition, Al and Ti can bind up to eight H-2 molecules on the double side of the boron-substituted graphene. This allows for a storage capacity of a 9.9 wt% and 7.9 wt% hydrogen for Al and Ti adatom, respectively.
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