Please use this identifier to cite or link to this item:
|Title:||Role of NH 3 in the dehydrogenation of calcium amidoborane ammoniate and magnesium amidoborane ammoniate: A first-principles study||Authors:||Li, W.
|Issue Date:||2-Jan-2012||Citation:||Li, W., Wu, G., Chua, Y., Feng, Y.P., Chen, P. (2012-01-02). Role of NH 3 in the dehydrogenation of calcium amidoborane ammoniate and magnesium amidoborane ammoniate: A first-principles study. Inorganic Chemistry 51 (1) : 76-87. ScholarBank@NUS Repository. https://doi.org/10.1021/ic200990m||Abstract:||First-principles calculations show that [NH 3] molecules play crucial roles as both activator for the break-up of B-H bond and SUPPL.ier of protic H for the establishment of dihydrogen bonding, which could facilitate the dehydrogenation of Ca(NH 2BH 3) 2·2NH 3 or Mg(NH 2BH 3) 2·NH 3 occurring at lower temperatures compared to those of Ca(NH 2BH 3) 2 and Mg(NH 2BH 3) 2. Moreover, the calculations of Helmholtz Free energy and [NH 3] molecule removal energy evidence that coordination between [NH 3] and Mg cation is stronger than that between [NH 3] and Ca cation; therefore, Mg(NH 2BH 3) 2· NH 3 will undergo directly dehydrogenation rather than deammoniation at lower temperatures. © 2011 American Chemical Society.||Source Title:||Inorganic Chemistry||URI:||http://scholarbank.nus.edu.sg/handle/10635/94731||ISSN:||00201669||DOI:||10.1021/ic200990m|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Feb 24, 2020
WEB OF SCIENCETM
checked on Feb 17, 2020
checked on Feb 16, 2020
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.