Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Free-energy profiles along reduction pathways of MoS2 M-edge and S-edge
  by dihydrogen: a first-principles study   We present the results of DFT calculations of free energy profiles along the
reaction pathways starting from 50% coverage of MoS2 M-edge and 100% coverage
of S-edge by sulfur, and leading to 37% coverage, i.e. creation of anionic
vacancies, upon reduction by dihydrogen and production of H2S. Significant
entropic and enthalpic corrections to electronic energies are deduced from the
sets of normal modes vibration frequencies computed for all stationary and
transition states. On that basis, we revisit and discuss the surface phase
diagrams for M- and S- edges as a function of temperature, H2 partial pressure
and H2S/H2 molar ratio, with respect to ranges of conditions relevant to
industrial hydrotreating operations. We show that in such conditions, anionic
vacancies on the M-edge, and surface SH groups on the M- and S- edges, may
coexist at equilibrium. Moderate activation barriers connect stationary states
along all paths explored.

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The categories of this paper are: cond-mat
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The categories of this paper are: comp-gas
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The categories of this paper are: econ
12
The categories of this paper are: nucl-th
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The categories of this paper are: q-alg
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The categories of this paper are: hep-lat
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The categories of this paper are: nlin
1
The categories of this paper are: cs
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The categories of this paper are: gr-qc
29
The categories of this paper are: funct-an
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The categories of this paper are: hep-th
23
The categories of this paper are: solv-int
28
The categories of this paper are: alg-geom
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The categories of this paper are: math
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The categories of this paper are: dg-ga
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The categories of this paper are: bayes-an