Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Role of Functionalized Graphene Quantum Dots in Hydrogen Evolution
  Reaction: A Density Functional Theory Study   Density functional theory (DFT) can be quite advantageous in advancing the
field of catalysis because of the microscopic insights it provides, and thus
can guide experimental searches of novel catalysts. Several recent works have
demonstrated that low-dimensional materials can be very efficient catalysts.
Graphene quantum dots (GQDs) have gained much attention in past years due to
their unique properties like low toxicity, chemical inertness,
biocompatibility, crystallinity, etc. These properties of GQDs which are due to
quantum confinement and edge effects facilitate their applications in various
fields like sensing, photoelectronics, catalysis, and many more. Furthermore,
the properties of GQDs can be enhanced by doping and functionalization. In
order to understand the effects of functionalization by oxygen and boron based
groups on the catalytic properties relevant to the hydrogen-evolution reaction
(HER), we perform a systematic study of GQDs functionalized with the oxygen
(O), borinic acid (BC$_2$O), and boronic acid (BCO$_2$ ). All calculations that
included geometry optimization, electronic and adsorption mechanism, were
carried out using the Gaussian16 package, employing the hybrid functional
B3LYP, and the basis set 6-31G(d,p). With the variation in functionalization
groups in GQDs, we observe significant changes in their electronic properties.
The adsorption energy E$_{ads}$ of hydrogen over O-GQD, BC$_2$O-GQD, and
BCO$_2$-GQD is -0.059 eV, -0.031 eV and -0.032 eV respectively. Accordingly,
Gibbs free energy ($\Delta G$) of hydrogen adsorption is extraordinarily near
the ideal value (0 eV) for all the three types of functionalized GQDs. Thus,
the present work suggests pathways for experimental realization of low-cost and
multifunctional GQDs based catalysts for clean and renewable hydrogen energy
production.

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The categories of this paper are: patt-sol
15
The categories of this paper are: nucl-ex
21
The categories of this paper are: adap-org
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The categories of this paper are: q-fin
8
The categories of this paper are: hep-ex
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The categories of this paper are: econ
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The categories of this paper are: alg-geom
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The categories of this paper are: dg-ga
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The categories of this paper are: q-alg
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The categories of this paper are: acc-phys
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The categories of this paper are: math-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: funct-an
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The categories of this paper are: chem-ph
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The categories of this paper are: nlin
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The categories of this paper are: stat