Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (08): 1854-1860.doi: 10.3866/PKU.WHXB201205151

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Hydrogen Storage Properties of B12Sc4 and B12Ti4 Clusters

MA Li-Juan, WANG Jian-Feng, JIA Jian-feng, WU Hai-Shun   

  1. School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2012-01-15 Revised:2012-05-14 Published:2012-07-10
  • Contact: JIA Jian-feng E-mail:jjf_sxtu@yahoo.com.cn
  • Supported by:

    This work was supported by the National Basic Research 973 Pre-research Progr?am of China (2010CB635110) and Nature Science Foundation of Shanxi Province, China (2010011012-2).

Abstract:

The structures and hydrogen storage properties of two stable B12Sc4 and B12Ti4 clusters have been investigated using ab initio calculations. No metal atom clustering occurs in the clusters. The B12Sc4 hosts 12 H2 to achieve 7.25% (mass fraction) hydrogen storage capacity with an average binding energy (ABE) of -10.4 kJ·mol-1 per H2, while the B12Ti4 can only host 8 H2 (4.78%, mass fraction) with a higher ABE (-50.2 kJ·mol-1 per H2). High hydrogen pressure is needed for B12Sc4 to hold 12 H2, even at 77 K. Electronic structure analysis indicates that the Kubas interaction in the B12Ti4-nH2 complex is much stronger than that in the B12Sc4-nH2 complex.

Key words: Boron cluster, Metal doped, Hydrogen storage, Adsorption, Ab initio calculation

MSC2000: 

  • O641