Aluminum borohydride complex with ethylenediamine: crystal structure and dehydrogenation mechanism studies

Simple item page
dc.contributor.authorGu, QFen_AU
dc.contributor.authorWang, ZYen_AU
dc.contributor.authorFilinchuk, Yen_AU
dc.contributor.authorKimpton, JAen_AU
dc.contributor.authorBrand, HEAen_AU
dc.contributor.authorLi, Qen_AU
dc.contributor.authorYu, XBen_AU
dc.date.accessioned2021-12-03T04:16:55Zen_AU
dc.date.available2021-12-03T04:16:55Zen_AU
dc.date.issued2016-04-20en_AU
dc.date.statistics2021-11-11en_AU
dc.description.abstractWe report the structure of an aluminum borohydride ethylenediamine complex, Al(EDA)3·3BH4·EDA. This structure was successfully determined using X-ray powder diffraction and was supported by first-principles calculations. The complex can be described as a mononuclear complex exhibiting three-dimensional supramolecular structure, built from units of Al[C2N2H8]3, BH4, and ethylenediamine (EDA) molecules. Examination of the chemical bonding indicates that this arrangement is stabilized via dihydrogen bonding between the NH2 ligand in EDA and the surrounding BH4. The partial ionic bonding between the Al and N atoms in EDA forms a five-member ring (5MR), an Al[NCCN] unit. The calculated H2 removal energies confirm that it is energetically favorable to remove the loosely bonded EDA and H atoms with N–H···H–B dihydrogen bonds upon heating. Our results suggest that the NH2 terminal ligand in the EDA molecule combines with a H atom in the BH4 group to release H2 at elevated temperature, and our results confirm that the experimental result Al(EDA)3·3BH4·EDA can release 8.4 wt % hydrogen above 149 °C with detectable EDA molecules. This work provides insights into the dehydrogenation behavior of Al(EDA)3·3BH4·EDA and has implications for future development of promising high-performance metal borohydride ethylenediamine complexes. © 2016 American Chemical Societyen_AU
dc.description.sponsorshipPart of the experiment was performed at the PD beamline, Australian Synchrotron. Y. F. acknowledges support from FNRS (Belgium). Q. L. would like to thank the financial supports from the National Natural Science Foundation of China (51222402), “‘Shu Guang’” project supported by Shanghai Municipal Education Commission and Shanghai Education Development Foundation (13SG39).en_AU
dc.identifier.citationGu, Q., Wang, Z., Filinchuk, Y., Kimpton, J. A., Brand, H. E. A., Li, Q. & Yu, X. (2016). Aluminum borohydride complex with ethylenediamine: crystal structure and dehydrogenation mechanism studies. The Journal of Physical Chemistry C, 120(19), 10192-10198. doi:10.1021/acs.jpcc.6b02575en_AU
dc.identifier.issn1932-7447en_AU
dc.identifier.issue19en_AU
dc.identifier.journaltitleThe Journal of Physical Chemistry Cen_AU
dc.identifier.pagination10192-10198en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.6b02575en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12332en_AU
dc.identifier.volume120en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectHydrogenen_AU
dc.subjectDehydrogenationen_AU
dc.subjectAtomsen_AU
dc.subjectMoleculesen_AU
dc.subjectCrystal structureen_AU
dc.subjectEnergyen_AU
dc.subjectLigandsen_AU
dc.subjectChemical bondsen_AU
dc.titleAluminum borohydride complex with ethylenediamine: crystal structure and dehydrogenation mechanism studiesen_AU
dc.typeJournal Articleen_AU
Files
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.63 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Journal Articles