Hydrogen storage in ammonia triborane: Properties and behavior of the chemical bonds

Abstract:

We show in this paper by using quantum chemical methods how added hydrogen to cyclic triborane forms a 3c-2e bond to two boron atoms. Attached ammonia renders the storaged hydrogen more easily detached. The optimization of the structures were carried out at the MP2/6-311++G** level of theory and the bonding properties were then analyzed by topological methods applied to charge density as well as by the methods based upon natural bonding orbital theory. © 2007 Elsevier B.V. All rights reserved.

Año de publicación:

2007

Keywords:

• ELF
• Triborane
• NBO
• Hydrogen storage
• chemical bonding
• QTAIM

Fuente:

scopus