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

Yu, Huize, Du, Aijun, Song, Y. and Searles, Debra J. (2013) Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides. Journal of Physical Chemistry C, 117 42: 21643-21650. doi:10.1021/jp406081v

Author Yu, Huize
Du, Aijun
Song, Y.
Searles, Debra J.
Title Graphyne and graphdiyne: versatile catalysts for dehydrogenation of light metal complex hydrides
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2013-01-01
Year available 2013
Sub-type Article (original research)
DOI 10.1021/jp406081v
Open Access Status Not yet assessed
Volume 117
Issue 42
Start page 21643
End page 21650
Total pages 8
Place of publication Washington, DC, United States
Publisher American Chemical Society
Language eng
Subject 2504 Electronic, Optical and Magnetic Materials
2100 Energy
1606 Physical and Theoretical Chemistry
2508 Surfaces, Coatings and Films
Abstract The interaction between new two-dimensional carbon allotropes, i.e., graphyne (GP) and graphdiyne (GD), and light metal complex hydrides LiAlH 4, LiBH4, and NaAlH4 was studied using density functional theory (DFT) incorporating long-range van der Waals dispersion correction. The interaction of light metal complex hydrides with GP and GD is much stronger than that with fullerene because of the well-defined pore structure of GP and GD. 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. Because GD has been successfully synthesized in a recent experiment, we hope the present work will stimulate further experimental investigations in this direction.
Keyword Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Science & Technology - Other Topics
Materials Science
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID 2011CB606400-G
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2014 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
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Citation counts: TR Web of Science Citation Count  Cited 13 times in Thomson Reuters Web of Science Article | Citations
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