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Title: Dehydrogenation mechanism of monoammoniated lithium amidoborane [Li(NH 3)NH 2BH 3]
Authors: Bhattacharya, S.
Xiong, Z.
Wu, G.
Chen, P.
Feng, Y.P. 
Majumder, C.
Das, G.P.
Issue Date: 26-Apr-2012
Citation: Bhattacharya, S., Xiong, Z., Wu, G., Chen, P., Feng, Y.P., Majumder, C., Das, G.P. (2012-04-26). Dehydrogenation mechanism of monoammoniated lithium amidoborane [Li(NH 3)NH 2BH 3]. Journal of Physical Chemistry C 116 (16) : 8859-8864. ScholarBank@NUS Repository.
Abstract: Monoammoniated lithium amidoborane has been experimentally synthesized. When this is heated to a temperature of 40-55 °C, this releases 9-11 wt % hydrogen. First-principles density functional calculations have been carried out to understand the underlying mechanism of dehydrogenation. Theoretical results predict that the reaction is a three-step process; each step consists of 3.7, 3.9, and 4.0 wt % H 2 uptake with an altogether capacity of 12 wt % dehydrogenation. Whereas the first dehydrogenation is a direct interaction between lithium amidoborane and NH 3 monomers, the subsequent reaction steps lead to further dehydrogenation, provided that the activation barrier falls within reasonable limits, and this has been achieved by forming higher-order nanoclusters of [Li(NH 2)NH 2BH 3] n. © 2012 American Chemical Society.
Source Title: Journal of Physical Chemistry C
ISSN: 19327447
DOI: 10.1021/jp210315u
Appears in Collections:Staff Publications

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