Chemistry Publications
Document Type
Article
Publication Date
9-2-2021
Journal
The Journal of Physical Chemistry C
Volume
125
Issue
34
First Page
18614
Last Page
18622
URL with Digital Object Identifier
https://doi.org/10.1021/acs.jpcc.1c05593
Abstract
Pressure-induced phase transitions of crystalline ethylenediamine bisborane (EDAB), a prospective hydrogen storage material, are investigated using vibrational spectroscopy, X-ray diffraction, evolutionary crystal structure prediction, and density functional theory. The results indicate that EDAB undergoes two transitions in the 0–17 GPa pressure range: the first one is near 1 GPa, from the orthorhombic ambient-pressure Pbca structure (phase I) to a monoclinic structure of P21/c symmetry (phase II); the second is near 7 GPa, from phase II to another P21/c structure (phase III). The latter coexists with phase II and remains the most stable form of EDAB up to at least 15 GPa. Unlike phase I, phases II and III have multiple dihydrogen bonds between neighboring EDAB molecules. The findings provide information for evaluating EDAB as a candidate material for hydrogen storage.
Notes
This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.1c05593