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Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields

Journal Article


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Abstract


  • Ammonium aminodiboranate (AADB) and diammoniate of diborane (DADB) are two isomers of ammonia borane (AB), which have been intensively studied for hydrogen storage. Their high hydrogen contents give them the high potential to serve as hydrogen storage materials. To explore their dehydrogenation pathways, molecular dynamics (MD) simulations with a reactive force field (ReaxFF) were applied. Temperature ramping simulations of their thermolysis were carried out. For AADB, at low temperatures, its hydrogen release can be realized mainly via inter-molecular dehydrogenations. As the temperature of the simulated system increases, the formations of B–N bonds begin to occur. In the case of DADB, we found that this molecule could release hydrogen at a lower temperature with the cleavage of B–N bond. The compositional analysis of the simulated systems was also conducted to monitor the potential intermediates along their dehydrogenation pathways. Our current work provides a detailed picture of the initial dehydrogenation steps of AADB and DADB, and highlights the difference in their respective dehydrogenation processes.

UOW Authors


  •   Gao, Peng (external author)
  •   Huang, Zhenguo (external author)
  •   Yu, Haibo

Publication Date


  • 2020

Citation


  • Gao, P., Huang, Z. & Yu, H. (2020). Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, Online First 1-20.

Scopus Eid


  • 2-s2.0-85081078992

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=2206&context=smhpapers1

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers1/1192

Has Global Citation Frequency


Number Of Pages


  • 19

Start Page


  • 1

End Page


  • 20

Volume


  • Online First

Place Of Publication


  • United States

Abstract


  • Ammonium aminodiboranate (AADB) and diammoniate of diborane (DADB) are two isomers of ammonia borane (AB), which have been intensively studied for hydrogen storage. Their high hydrogen contents give them the high potential to serve as hydrogen storage materials. To explore their dehydrogenation pathways, molecular dynamics (MD) simulations with a reactive force field (ReaxFF) were applied. Temperature ramping simulations of their thermolysis were carried out. For AADB, at low temperatures, its hydrogen release can be realized mainly via inter-molecular dehydrogenations. As the temperature of the simulated system increases, the formations of B–N bonds begin to occur. In the case of DADB, we found that this molecule could release hydrogen at a lower temperature with the cleavage of B–N bond. The compositional analysis of the simulated systems was also conducted to monitor the potential intermediates along their dehydrogenation pathways. Our current work provides a detailed picture of the initial dehydrogenation steps of AADB and DADB, and highlights the difference in their respective dehydrogenation processes.

UOW Authors


  •   Gao, Peng (external author)
  •   Huang, Zhenguo (external author)
  •   Yu, Haibo

Publication Date


  • 2020

Citation


  • Gao, P., Huang, Z. & Yu, H. (2020). Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields. The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, Online First 1-20.

Scopus Eid


  • 2-s2.0-85081078992

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=2206&context=smhpapers1

Ro Metadata Url


  • http://ro.uow.edu.au/smhpapers1/1192

Has Global Citation Frequency


Number Of Pages


  • 19

Start Page


  • 1

End Page


  • 20

Volume


  • Online First

Place Of Publication


  • United States