Please use this identifier to cite or link to this item: https://doi.org/10.1021/ic200990m
Title: Role of NH 3 in the dehydrogenation of calcium amidoborane ammoniate and magnesium amidoborane ammoniate: A first-principles study
Authors: Li, W. 
Wu, G.
Chua, Y.
Feng, Y.P. 
Chen, P.
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
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