A first-principles study of the tuning effect of a Fe2O3 cluster on the dehydrogenation properties of a LiBH4 (001) surface. Issue 27 (15th June 2016)

• Record Type: Journal Article
• Authors: Liu, Chuan; Huang, Shiping
• Is Part Of: Dalton transactions. Volume 45:Issue 27(2016)
• Page Start: 10954
• Page End: 10959
• Publication Date: 2016-06-15
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/c6dt01437b
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : First-principles calculations were performed to investigate the effects of a Fe2 O3 cluster on the structural, electronic and dehydrogenation properties of a LiBH4 (001) surface. Abstract : First-principles calculations were performed to investigate the effects of a Fe2 O3 cluster on the structural, electronic and dehydrogenation properties of a LiBH4 (001) surface. O atoms interact with Li atoms to form Li–O bonds, corresponding to an experimentally found ternary Li–Fe oxide. The DOS results show that the coupling effect of the spin-unrestricted Fe d orbitals, especially the spin-up state of Fe d orbitals, plays a crucial role in the hybridizations of H s, B p, and Fe d orbitals. The Fe2 O3 cluster will serve as the nucleation site of surface activation at the surface of LiBH4 to improve the dehydrogenation kinetics of LiBH4 . The doping of the Fe2 O3 cluster is advantageous to facilitate the release of a H2 molecule from not only the surface layer but also the inner layer of the LiBH4 (001) surface.