Journal of Chemical Sciences

, Volume 128, Issue 10, pp 1651–1662 | Cite as

Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3

  • BISWARUP PATHAKEmail author


Metal borohydrides such as Al(BH4)3 is thermodynamically very stable but has weak dehydrogenation property. In contrast, Ti(BH4)3 has less stability (25°C) but excellent dehydrogenation property. Hence, we have studied Ti-doped aluminium borohydride systems in order to improve the dehydrogenation property. Our density functional studies (DOS and pDOS) show that Ti interacts more strongly with the BH4 unit and such strong interaction weakens the B-H bond and improves the dehydrogenation property. Ti-doped Al(BH4)3 system improves the overall stability due to the formation of a stronger Ti-B bond. Our study on defects in Al(BH4)3 suggests that B-defect system has the best dehydrogenation property compared to the pure and Ti-doped Al(BH4)3 systems.

Graphical Abstract

The H2 molecular dehydrogenation (Ed) energies are presented for Ti-doped Al(BH4)3, and systems with Al/B-defects in Ti-doped and Al(BH4)3.


Borohydrides doping defects dehydrogenation hydrogen storage. 



We thank IIT Indore for the lab and computing facilities. This work is supported by DST-SERB (EMR/2015/ 002057), New Delhi. IC, AM, and KSR thank MHRD, CSIR and UGC for the research fellowship.

Supplementary material

12039_2016_1148_MOESM1_ESM.docx (1.1 mb)
(DOCX 1.12 MB)


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Copyright information

© Indian Academy of Sciences 2016

Authors and Affiliations

    • 1
    • 1
    • 1
    • 1
    Email author
  1. 1.Discipline of Chemistry and Discipline of Metallurgy Engineering and Material ScienceIndian Institute of Technology (IIT) IndoreMadhya PradeshIndia

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