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Decomposition Mechanism of Zinc Ammine Borohydride: A First-Principles Calculation

Journal Article


Abstract


  • The decomposition mechanism of zinc ammine borohydride ([Zn(NH 3 ) 2 ][BH 4 ] 2 ) has been studied by density functional theory calculation. The release of B 2 H 6 and BH 3 is predicted to be kinetically and/or thermodynamically unfavorable for [Zn(NH 3 ) 2 ][BH 4 ] 2 , in agreement with experimental results that no boranes were detected during decomposition. The climbing image nudged elastic band calculation and ab initio molecular dynamics simulations indicate the formation of NH 3 BH 3 and B 2 H 7 - intermediates during decomposition of [Zn(NH 3 ) 2 ][BH 4 ] 2 , which is different from that observed for other reported ammine metal borohydrides. The dehydrogenation occurs through reaction pathways involving transfer of hydrides from the Zn cation to BH 4 - or transfer of protons from NH 3 BH 3 to NH 3 .

Authors


  •   Chen, Xi (external author)
  •   Zou, Weidong (external author)
  •   Li, Renquan (external author)
  •   Xia, Guanglin
  •   Yu, Xuebin (external author)

Publication Date


  • 2018

Citation


  • Chen, X., Zou, W., Li, R., Xia, G. & Yu, X. (2018). Decomposition Mechanism of Zinc Ammine Borohydride: A First-Principles Calculation. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 122 (8), 4241-4249.

Scopus Eid


  • 2-s2.0-85042749025

Number Of Pages


  • 8

Start Page


  • 4241

End Page


  • 4249

Volume


  • 122

Issue


  • 8

Place Of Publication


  • United States

Abstract


  • The decomposition mechanism of zinc ammine borohydride ([Zn(NH 3 ) 2 ][BH 4 ] 2 ) has been studied by density functional theory calculation. The release of B 2 H 6 and BH 3 is predicted to be kinetically and/or thermodynamically unfavorable for [Zn(NH 3 ) 2 ][BH 4 ] 2 , in agreement with experimental results that no boranes were detected during decomposition. The climbing image nudged elastic band calculation and ab initio molecular dynamics simulations indicate the formation of NH 3 BH 3 and B 2 H 7 - intermediates during decomposition of [Zn(NH 3 ) 2 ][BH 4 ] 2 , which is different from that observed for other reported ammine metal borohydrides. The dehydrogenation occurs through reaction pathways involving transfer of hydrides from the Zn cation to BH 4 - or transfer of protons from NH 3 BH 3 to NH 3 .

Authors


  •   Chen, Xi (external author)
  •   Zou, Weidong (external author)
  •   Li, Renquan (external author)
  •   Xia, Guanglin
  •   Yu, Xuebin (external author)

Publication Date


  • 2018

Citation


  • Chen, X., Zou, W., Li, R., Xia, G. & Yu, X. (2018). Decomposition Mechanism of Zinc Ammine Borohydride: A First-Principles Calculation. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 122 (8), 4241-4249.

Scopus Eid


  • 2-s2.0-85042749025

Number Of Pages


  • 8

Start Page


  • 4241

End Page


  • 4249

Volume


  • 122

Issue


  • 8

Place Of Publication


  • United States