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

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.

Graphical abstractBased upon quantum chemical calculations carried out at MP2/6-311++G∗∗ level of theory we show how an attached hydrogen atom in ammonia triborane forms a 3c–2e bond to two vicinal boron atoms.Figure optionsDownload full-size imageDownload as PowerPoint slide