Physics – Condensed Matter – Materials Science
Scientific paper
2011-02-11
Nanotechnology 22, 335401(2011)
Physics
Condensed Matter
Materials Science
10 pages, 3 figures; accepted for publication in Nanotechnology
Scientific paper
10.1088/0957-4484/22/33/335401
Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the form of a reversible reaction. The overwhelming focus in the search for catalysing agents has been on compounds containing titanium, but the precise mechanism of their actions remains somewhat obscure. A recent experiment has now shown that fullerenes (C$_{60}$) can also act as catalyst for both hydrogen uptake and release in lithium borohydride (LiBH$_4$). In an effort to understand the involved mechanism, we have employed density functional theory to carry out a detailed study of the interaction between this complex metal hydride and the carbon nanomaterial. Considering a stepwise reduction of the hydrogen content in LiBH$_4$, we find that the presence of C$_{60}$ can lead to a substantial reduction of the involved H-removal energies. This effect is explained as a consequence of the interaction between the BH$_x^-$ complex and the C$_{60}$ entity.
Ahuja Rajeev
Araujo Moyses C.
Blomqvist Andreas
Jena Puru
Li Sa
No associations
LandOfFree
Theoretical study of C60 as catalyst for dehydrogenation in LiBH4 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Theoretical study of C60 as catalyst for dehydrogenation in LiBH4, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theoretical study of C60 as catalyst for dehydrogenation in LiBH4 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-84390