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

doi:10.1007/s12039-016-1148-3

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 journal › Article › peer-review

4 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	1651-1662
Number of pages	12
Journal	Journal of Chemical Sciences
Volume	128
Issue number	10
DOIs	https://doi.org/10.1007/s12039-016-1148-3
State	Published - Oct 1 2016
Externally published	Yes

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.

Keywords

Borohydrides
defects
dehydrogenation
doping
hydrogen storage

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Publisher link

10.1007/s12039-016-1148-3

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Cite this

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title = "Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3",

abstract = "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.]",

keywords = "Borohydrides, defects, dehydrogenation, doping, hydrogen storage",

author = "Indrani Choudhuri and Arup Mahata and Rawat, {Kuber Singh} and Biswarup Pathak",

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: {\textcopyright} 2016, Indian Academy of Sciences.",

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T1 - Role of Ti doping and Al and B vacancies in the dehydrogenation of Al(BH4)3

AU - Choudhuri, Indrani

AU - Mahata, Arup

AU - Rawat, Kuber Singh

AU - Pathak, Biswarup

N1 - 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.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - 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.]

AB - 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.]

KW - Borohydrides

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KW - dehydrogenation

KW - doping

KW - hydrogen storage

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