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|Title:||Dehydrogenation mechanism of monoammoniated lithium amidoborane [Li(NH 3)NH 2BH 3]||Authors:||Bhattacharya, S.
|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. https://doi.org/10.1021/jp210315u||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||URI:||http://scholarbank.nus.edu.sg/handle/10635/96159||ISSN:||19327447||DOI:||10.1021/jp210315u|
|Appears in Collections:||Staff Publications|
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