A first-principles study of the tuning effect of a Fe2O3 cluster on the dehydrogenation properties of a LiBH4 (001) surface.
First-principles calculations were performed to investigate the effects of a Fe2O3 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 Fe2O3 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 Fe2O3 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.
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China. huangsp@mail.buct.edu.cn and College of Chemistry and Materials Engineering, University of Science and Technology of Anhui, Fengyang, Anhui Province 233100, China.
Chuan
C
Liu
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China. huangsp@mail.buct.edu.cn.
Shiping
S
Huang