Prediction of hydrogen storage on Y-decorated graphene: A density functional theory study

• Published in: Applied surface science 2014-03, Vol.296, p.204-208
• Main Authors: Liu, Wenbo, Liu, Yang, Wang, Rongguo
• Format: Article
• Language: English
• Subjects: Boron substitution; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Exact sciences and technology; Hydrogen storage capacity; Physics; Yttrium decorated graphene
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2014.01.087

•Rare earth metal Y has an excellent performance on hydrogen storage.•After decoration, each Y can attach six hydrogen molecules without dissociation.•The Y atoms disperse uniformly and stably on B/graphene.•The enhancement of H binding is caused by hybridization and electrostatic attraction. Yttrium decorated graphene has been investigated as a potential carrier for high density hydrogen storage. The adsorption energy and optimized geometry for yttrium on pristine and boron doped graphene have been studied by DFT calculations. The clustering and stability of isolated yttrium atoms on graphene has also been considered. For yttrium decorated boron doped graphene, each yttrium can attach six hydrogen molecules with average adsorption energy of −0.568eV per hydrogen molecule and the hydrogen storage capacity of this material is 5.78wt.%, indicating yttrium decorated boron doped graphene as a promising hydrogen storage candidate.