Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Towards a first-principles chemical engineering: Transport limitations
  and bistability in in situ CO oxidation at RuO2(110)   We present a first-principles based multiscale modeling approach to
heterogeneous catalysis that integrates first-principles kinetic Monte Carlo
simulations of the surface reaction chemistry into a fluid dynamical treatment
of the macro-scale flow structures in the reactor. The approach is applied to a
stagnation flow field in front of a single-crystal model catalyst, using the CO
oxidation at RuO2(110) as representative example. Our simulations show how heat
and mass transfer effects can readily mask the intrinsic reactivity at
gas-phase conditions typical for modern in situ experiments. For a range of
gas-phase conditions we furthermore obtain multiple steady-states that arise
solely from the coupling of gas-phase transport and surface kinetics. This
additional complexity needs to be accounted for when aiming to use dedicated in
situ experiments to establish an atomic-scale understanding of the function of
heterogeneous catalysts at technologically relevant gas-phase conditions.

25
The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio
19
The categories of this paper are: eess
3
The categories of this paper are: physics
20
The categories of this paper are: acc-phys
11
The categories of this paper are: hep-lat
37
The categories of this paper are: supr-con
24
The categories of this paper are: dg-ga
26
The categories of this paper are: bayes-an
12
The categories of this paper are: nucl-th
33
The categories of this paper are: plasm-ph
1
The categories of this paper are: cs
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
29
The categories of this paper are: funct-an
28
The categories of this paper are: alg-geom