Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Theoretical study of C60 as catalyst for dehydrogenation in LiBH4   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.

30
The categories of this paper are: q-alg
27
The categories of this paper are: comp-gas
34
The categories of this paper are: chem-ph
11
The categories of this paper are: hep-lat
2
The categories of this paper are: math
26
The categories of this paper are: bayes-an
29
The categories of this paper are: funct-an
14
The categories of this paper are: math-ph
24
The categories of this paper are: dg-ga
21
The categories of this paper are: adap-org
5
The categories of this paper are: gr-qc
32
The categories of this paper are: atom-ph
22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg
20
The categories of this paper are: acc-phys
8
The categories of this paper are: hep-ex