Trimeric cluster of lithium amidoborane-the smallest unit for the modeling of hydrogen release mechanism
© 2016 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 37(2016), 14 vom: 30. Mai, Seite 1259-64 |
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| Weitere Verfasser: | , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2016
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't DFT hydrogen storage materials lithium amidoborane reaction pathway |
| Zusammenfassung: | © 2016 Wiley Periodicals, Inc. A detailed first-principle DFT M06/6-311++G(d.p) study of dehydrogenation mechanism of trimeric cluster of lithium amidoborane is presented. The first step of the reaction is association of two LiNH2 BH3 molecules in the cluster. The dominant feature of the subsequent reaction pathway is activation of H atom of BH3 group by three Li atoms with formation of unique Li3 H moiety. This Li3 H moiety is destroyed prior to dehydrogenation in favor of formation of a triangular Li2 H moiety, which interacts with protic H atom of NH2 group. As a result of this interaction, Li2 H2 moiety is produced. It features N(-) H(+) H(-) group suited near the middle plane between two Li(+) in the transition state that leads to H2 release. The transition states of association and hydrogen release steps are similar in energy. It is concluded that the trimer, (LiNH2 BH3 )3 , is the smallest cluster that captures the essence of the hydrogen release reaction |
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| Beschreibung: | Date Completed 19.09.2016 Date Revised 22.04.2016 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24316 |