Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Plasmonic enhancement of molecular hydrogen dissociation on metallic
  magnesium nanoclusters   Light-driven plasmonic enhancement of chemical reactions on metal catalysts
is a promising strategy to achieve highly selective and efficient chemical
transformations. The study of plasmonic catalyst materials has traditionally
focused on late transition metals such as Au, Ag, and Cu. In recent years,
there has been increasing interest in the plasmonic properties of a set of
earth-abundant elements such as Mg, which exhibit interesting hydrogenation
chemistry with potential applications in hydrogen storage. This work explores
the optical, electronic, and catalytic properties of a set of metallic Mg
nanoclusters with up to 2057 atoms using time-dependent density functional
tight-binding and density functional theory calculations. Our results show that
Mg nanoclusters are able to produce highly energetic hot electrons with
energies of up to 4 eV. By electronic structure analysis, we find that these
hot electrons energetically align with electronic states of physisorbed
molecular hydrogen, occupation of which by hot electrons can promote the
hydrogen dissociation reaction. We also find that the reverse reaction,
hydrogen evolution on metallic Mg, can potentially be promoted by hot
electrons, but following a different mechanism. Thus, from a theoretical
perspective, Mg nanoclusters display very promising behaviour for their use in
light promoted storage and release of hydrogen.

20
The categories of this paper are: acc-phys
31
The categories of this paper are: ao-sci
35
The categories of this paper are: mtrl-th
15
The categories of this paper are: nucl-ex
11
The categories of this paper are: hep-lat
26
The categories of this paper are: bayes-an
21
The categories of this paper are: adap-org
19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn
9
The categories of this paper are: nlin
37
The categories of this paper are: supr-con
7
The categories of this paper are: hep-th
18
The categories of this paper are: econ
34
The categories of this paper are: chem-ph
29
The categories of this paper are: funct-an
36
The categories of this paper are: cmp-lg