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.]
Bibliographical noteFunding 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.
© 2016, Indian Academy of Sciences.
- hydrogen storage