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

Indrani Choudhuri, Arup Mahata, Kuber Singh Rawat, Biswarup Pathak

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


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. [Figure not available: see fulltext.]

Original languageEnglish (US)
Pages (from-to)1651-1662
Number of pages12
JournalJournal of Chemical Sciences
Issue number10
StatePublished - Oct 1 2016
Externally publishedYes

Bibliographical note

Funding Information:
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.

Publisher Copyright:
© 2016, Indian Academy of Sciences.


  • Borohydrides
  • defects
  • dehydrogenation
  • doping
  • hydrogen storage


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