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First-principles study of decomposition mechanisms of Mg(BH4)2$2NH3 and LiMg(BH4)3$2NH3

Journal Article


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Abstract


  • The decomposition mechanisms of Mg(BH 4 ) 2 ·2NH 3 and LiMg(BH 4 ) 3 ·2NH 3 were studied by using density functional theory calculations. Compared to that of Mg(BH 4 ) 2 ·2NH 3 , the incorporation of LiBH 4 with the formation of LiMg(BH 4 ) 3 ·2NH 3 slightly increased Bader charges of B atoms, meanwhile it decreased Bader charges of N atoms. Mg(BH 4 ) 2 ·2NH 3 shows a low ammonia vacancy diffusion barrier, but relatively high ammonia vacancy formation energy, which lead to a low concentration of NH 3 vacancies and limit NH 3 transportation. In contrast to that of Mg(BH 4 ) 2 ·2NH 3 , LiMg(BH 4 ) 3 ·2NH 3 has a relatively high ammonia vacancy formation energy and diffusion barrier, which suppresses ammonia release. The incorporation of LiBH 4 and Mg(BH 4 ) 2 ·2NH 3 does not decrease but increases the hydrogen formation barrier of LiMg(BH 4 ) 3 ·2NH 3 , resulting in a slight increase in the dehydrogenation peak temperature, consistent with experimental results.

Authors


  •   Chen, Xi (external author)
  •   Li, Renquan (external author)
  •   Xia, Guanglin
  •   He, Hongsheng (external author)
  •   Zhang, Xiuqing (external author)
  •   Zou, Weidong (external author)
  •   Yu, Xubin (external author)

Publication Date


  • 2017

Citation


  • Chen, X., Li, R., Xia, G., He, H., Zhang, X., Zou, W. & Yu, X. (2017). First-principles study of decomposition mechanisms of Mg(BH4)2$2NH3 and LiMg(BH4)3$2NH3. RSC Advances: an international journal to further the chemical sciences, 7 (49), 31027-31032.

Scopus Eid


  • 2-s2.0-85021642969

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=3681&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2633

Number Of Pages


  • 5

Start Page


  • 31027

End Page


  • 31032

Volume


  • 7

Issue


  • 49

Place Of Publication


  • United Kingdom

Abstract


  • The decomposition mechanisms of Mg(BH 4 ) 2 ·2NH 3 and LiMg(BH 4 ) 3 ·2NH 3 were studied by using density functional theory calculations. Compared to that of Mg(BH 4 ) 2 ·2NH 3 , the incorporation of LiBH 4 with the formation of LiMg(BH 4 ) 3 ·2NH 3 slightly increased Bader charges of B atoms, meanwhile it decreased Bader charges of N atoms. Mg(BH 4 ) 2 ·2NH 3 shows a low ammonia vacancy diffusion barrier, but relatively high ammonia vacancy formation energy, which lead to a low concentration of NH 3 vacancies and limit NH 3 transportation. In contrast to that of Mg(BH 4 ) 2 ·2NH 3 , LiMg(BH 4 ) 3 ·2NH 3 has a relatively high ammonia vacancy formation energy and diffusion barrier, which suppresses ammonia release. The incorporation of LiBH 4 and Mg(BH 4 ) 2 ·2NH 3 does not decrease but increases the hydrogen formation barrier of LiMg(BH 4 ) 3 ·2NH 3 , resulting in a slight increase in the dehydrogenation peak temperature, consistent with experimental results.

Authors


  •   Chen, Xi (external author)
  •   Li, Renquan (external author)
  •   Xia, Guanglin
  •   He, Hongsheng (external author)
  •   Zhang, Xiuqing (external author)
  •   Zou, Weidong (external author)
  •   Yu, Xubin (external author)

Publication Date


  • 2017

Citation


  • Chen, X., Li, R., Xia, G., He, H., Zhang, X., Zou, W. & Yu, X. (2017). First-principles study of decomposition mechanisms of Mg(BH4)2$2NH3 and LiMg(BH4)3$2NH3. RSC Advances: an international journal to further the chemical sciences, 7 (49), 31027-31032.

Scopus Eid


  • 2-s2.0-85021642969

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=3681&context=aiimpapers

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/2633

Number Of Pages


  • 5

Start Page


  • 31027

End Page


  • 31032

Volume


  • 7

Issue


  • 49

Place Of Publication


  • United Kingdom