Please use this identifier to cite or link to this item:
|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|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Jun 17, 2019
WEB OF SCIENCETM
checked on Jun 10, 2019
checked on May 25, 2019
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.