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Calcium Borohydride for Hydrogen Storage: A Computational Study of Ca(BH 4 ) 2 Crystal Structures and the CaB 2 H x Intermediate

Date

Authors

Frankcombe, Terry

Publisher

American Chemical Society

Abstract

Plane wave density functional theory calculations have been performed to study the potential hydrogen storage material Ca(BH4)2 and the proposed CaB2Hx dehydrogenation intermediate. It is shown that three different published structures of β-Ca(BH 4)2 are

Keywords

Keywords: Borohydrides; Computational studies; Hydrogen storage materials; Plane wave density functional theory; Space Groups; Calcium; Dehydrogenation; Density functional theory; Hydrogen storage

URI

http://hdl.handle.net/1885/59791

Collections

ANU Research Publications

Source

Journal of Physical Chemistry C

Type

Journal article

DOI

10.1021/jp1014109

Restricted until

2037-12-31

Downloads

File

Description

01_Frankcombe_Calcium_Borohydride_for_2010.pdf (1.43 MB)

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