Graphyne and graphdiyne : versatile catalysts for dehydrogenation of light metal complex hydrides

Yu, Huize, Du, Aijun, Song, Y., & Searles, Debra J. (2013) Graphyne and graphdiyne : versatile catalysts for dehydrogenation of light metal complex hydrides. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 117(42), pp. 21643-21650.

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The interaction between new two-dimensional carbon allotropes, i.e. graphyne (GP) and graphdiyne (GD), and light metal complex hydrides LiAlH4, LiBH4, and NaAlH4 was studied using density functional theory (DFT) incorporating long range van der Waals dispersion correction. The light metal complex hydrides show much stronger interaction with GP and GP than that with fullerene due to the well defined pore structure. Such strong interactions greatly affect the degree of charge donation from the alkali metal atom to AlH4 or BH4, consequently destabilizing the Al-H or B-H bonds. Compared to the isolated light metal complex hydride, the presence of GP or GD can lead to a significant reduction of the hydrogen removal energy. Most interestingly, the hydrogen removal energies for LiBHx on GP and with GD are found to be lowered at all the stages (x from 4 to 1) whereas the H-removal energy in the third stage is increased for LiBH4 on fullerene. In addition, the presence of uniformly distributed pores on GP and GD is expected to facilitate the dehydrogenation of light metal complex hydrides. The present results highlight new interesting materials to catalyze light metal complex hydrides for potential application as media for hydrogen storage. Since GD has been successfully synthesized in a recent experiment, we hope the present work will stimulate further experimental investigations in this direction.

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11 citations in Web of Science®

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ID Code: 63021
Item Type: Journal Article
Refereed: Yes
Keywords: carbon allotropes, light metal complex hydrides, catalysts, dehydrogenation, electronic structure
DOI: 10.1021/jp406081v
ISSN: 1932-7455
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 01 Oct 2013 01:38
Last Modified: 02 Sep 2014 04:28

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