Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Boron-Doped Graphene As Active Electrocatalyst For Oxygen Reduction
  Reaction At A Fuel-Cell Cathode   Boron-doped graphene was reported to be the best non-metal doped graphene
electrocatalyst for the oxygen reduction reaction (ORR) working at an onset
potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study,
intermediates and transition structures along the possible reaction pathways
are determined. Both Langmuir-Hinschelwood and Eley-Rideal mechanisms are
discussed. Molecular oxygen binds the positively charged B atom and forms an
open shell end-on dioxygen intermediate. The associative path is favoured with
respect to the dissociative one. The free energy diagrams along the
four-reduction steps are investigated with the methodology by N{\o}rskov and
co. [JPC B 108 (2004) 17886] in both acidic and alkaline conditions. The pH
effect on the stability of the intermediates of reduction is analyzed in terms
of the Pourbaix diagram. At pH = 14 we compute an onset potential value for the
electrochemical ORR of U = 0.05 V, which compares very well with the
experimental value in alkaline conditions.

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The categories of this paper are: hep-th
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The categories of this paper are: atom-ph
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The categories of this paper are: math-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: q-fin
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The categories of this paper are: funct-an
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The categories of this paper are: dg-ga
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The categories of this paper are: astro-ph
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The categories of this paper are: supr-con
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The categories of this paper are: alg-geom
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The categories of this paper are: patt-sol
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The categories of this paper are: adap-org
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The categories of this paper are: nucl-ex
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The categories of this paper are: econ
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The categories of this paper are: math
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The categories of this paper are: nucl-th