First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface

Weibin Zhang, Ailing Wu, Yiding Liu, Shaolin Zhang, Jianhong Gong, Lan Chang, Jian Li, Hui Zhang, Haifeng Liu, Kehua Li, Kai Huang, Woochul Yang

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Ti-doped LiB (001) is a promising material for hydrogen storage. The adsorption of H2 is greatly enhanced by doping Ti into LiB (001), change the electronic structures of the surface Li, B atoms. After H2 is adsorbed on the surface, the Ead of the (H2) n@Ti/LiB (001) system is considered. It is around -0.22 eV/H 2 to -0.31 eV/H2, which is close to the target specified by U.S. Department of Energy. The nature of the bonding between Ti and H 2 is due to the H 1s, Ti 4s and B 2s orbital hybridization. In addition, Ti 3d orbital is hybridized strongly with B-2p orbital, resulting in more stable Ti/LiB (001) system. These results are verified by the electron density distribution intuitively. It is found that the system can adsorb up to four H2 at ambient temperature and pressure. Therefore, the Ti-doped LiB (001) would be a promising hydrogen storage material. Such optimal molecular hydrogen adsorption system makes H2 adsorption feasible at ambient conditions, which is critical for practical applications.

Original languageEnglish
Article number1350065
JournalJournal of Theoretical and Computational Chemistry
Volume12
Issue number7
DOIs
StatePublished - Nov 2013

Keywords

  • Adsorption energy
  • Density functional theory
  • Electronic structure
  • Ti-doped

Fingerprint

Dive into the research topics of 'First-principles study of ti-catalyzed hydrogen adsorption on LiB (001) surface'. Together they form a unique fingerprint.

Cite this