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

Journal of Chemical Sciences

INDRANI CHOUDHURI¹  KUBER SINGH RAWAT¹  BISWARUP PATHAK¹  ARUP MAHATA¹ 

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关键词: Borohydrides;    doping;    defects;    dehydrogenation;    hydrogen storage.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

Unknown