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Synthesis, Characterization, and Atomistic Modeling of Stabilized Highly Pyrophoric Al(BH_4)_3 via the Formation of the Hypersalt K[Al(BH_4)_4]

Knight, Douglas A. and Zidan, Ragaiy and Lascola, Robert and Mohtadi, Rana and Ling, Chen and Sivasubramanian, PremKumar and Kaduk, James A. and Hwang, Son-Jong and Samanta, Devleena and Jena, Puru (2013) Synthesis, Characterization, and Atomistic Modeling of Stabilized Highly Pyrophoric Al(BH_4)_3 via the Formation of the Hypersalt K[Al(BH_4)_4]. Journal of Physical Chemistry C, 117 (39). pp. 19905-19915. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20131206-104708056

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Abstract

The recent discovery of a new class of negative ions called hyperhalogens allows us to characterize this complex as belonging to a unique class of materials called hypersalts. Hyperhalogen materials are important while serving as the building blocks for the development of new materials having enhanced magnetic or oxidative properties. One prime example of a hydperhalogen is the Al(BH_4)_4^– anion. Aluminum borohydride (17 wt % H) in itself is a volatile, pyrophoric compound that has a tendency to release diborane at room temperature, making its handling difficult and very undesirable for use in practical applications. Here we report that the combination of Al(BH_4)_3 with the alkaline metal borohydride KBH_4 results in the formation of a new compound KAl(BH_4)_4 which is a white solid that exhibits remarkable thermal stability up to 154 °C and has the typical makeup of a hypersalt material. Using a variety of characterization tools and theoretical calculations, we study and analyze the physical characteristics of this compound and show its potential for stabilizing high hydrogen capacity, energetic materials.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://pubs.acs.org/doi/abs/10.1021/jp407230aPublisherArticle
http://dx.doi.org/10.1021/jp407230aDOIArticle
ORCID:
AuthorORCID
Hwang, Son-Jong0000-0002-3210-466X
Additional Information:© 2013 American Chemical Society. Received July 22, 2013; Revised August 26, 2013; Published September 4, 2013. D.A.K. thanks Dr. Gilbert M. Brown (ORNL) for his invaluable mentoring and leadership in Dr. Knight’s early years of studying hydrogen storage materials. R.L., D.A.K., and R.Z. thank the Toyota Research Institute of North America for financial support through a Cooperative Research and Development Agreement, Dr. Patrick O’Rourke and Mr. David Missimer (SRNL) for assistance with XRD measurements, and Mr. Joseph Wheeler (SRNL) for assistance with laboratory operations. R.M., C.L., J.K., and P.S. thank Emmanuel Soignard at the University of Arizona for assisting in running and analyzing sample at the APS facility. The NMR facility at Caltech was supported by the National Science Foundation (NSF) under Grant 9724240 and partially supported by the MRSEC Program of the NSF under Award DMR-520565. This manuscript has been authored by Savannah River Nuclear Solutions, LLC, under Contract DE-AC09-08SR22470 with the U.S. Department of Energy. P.J. acknowledges the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award DE-FG02-11ER46827 for partial support. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract DE-AC02-06CH11357.
Funders:
Funding AgencyGrant Number
Toyota Research Institute of North AmericaUNSPECIFIED
NSFDMR-9724240
NSFDMR-520565
Department of Energy (DOE)DE-AC09-08SR22470
Department of Energy (DOE)DE-FG02-11ER46827
Department of Energy (DOE)DE-AC02-06CH11357
Subject Keywords:initio molecular-dynamics; total-energy calculations; wave basis-set; ionization-potentials; aluminum borohydride; electron-affinities; superhalogens; spectra; nmr; decomposition
Issue or Number:39
Record Number:CaltechAUTHORS:20131206-104708056
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20131206-104708056
Official Citation:Synthesis, Characterization, and Atomistic Modeling of Stabilized Highly Pyrophoric Al(BH_4)_3 via the Formation of the Hypersalt K[Al(BH_4)_4] Douglas A. Knight, Ragaiy Zidan, Robert Lascola, Rana Mohtadi, Chen Ling, PremKumar Sivasubramanian, James A. Kaduk, Son-Jong Hwang, Devleena Samanta, and Puru Jena
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:42884
Collection:CaltechAUTHORS
Deposited By: Kristofer Jolley
Deposited On:11 Dec 2013 21:10
Last Modified:03 Oct 2019 06:02

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