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Published on: December 6, 2021
Nanoconfinement effects on the reversibility of hydrogen storage in ammonia borane: a first-principles study
Kiseok Chang1, Eunja Kim, Philippe F Weck
1Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824-2320, USA.
Abstract:
We investigate atomistic mechanisms governing hydrogen release and uptake processes in ammonia borane (AB) within the framework of the density functional theory. In order to determine the most favorable pathways for the thermal inter-conversion between AB and polyaminoborane plus H(2), we calculate potential energy surfaces for the corresponding reactions. We explore the possibility of enclosing AB in narrow carbon nanotubes to limit the formation of undesirable side-products such as the cyclic compound borazine, which hinder subsequent rehydrogenation of the system. We also explore the effects of nanoconfinement on the possible rehydrogenation pathways of AB and suggest the use of photoexcitation as a means to achieve dehydrogenation of AB at low temperatures.
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