jp9b10441_si_001.pdf (9.23 MB)
Exploration of the Dehydrogenation Pathways of Ammonia Diborane and Diammoniate of Diborane by Molecular Dynamics Simulations Using Reactive Force Fields
journal contribution
posted on 2020-02-25, 15:41 authored by Peng Gao, Zhenguo Huang, Haibo YuAmmonium
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 intermolecular
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 the 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.