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 × 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
