Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Voltage effects on the stability of Pd ensembles in Pd-Au/Au(111)
  surface alloys   The catalytic performance of multimetallic electrodes is often attributed to
a beneficial combination of ligand, strain, and ensemble effects. Understanding
the influence of the electrochemical environment on the stability of the alloy
surface structure is thus a crucial component to the design of highly active
and durable electrocatalysts. In this work, we study the effects of an applied
voltage to electrocatalytic Pd-Au/Au(111) surface alloys in contact with a
model continuum electrolyte. Using planewave density functional theory,
two-dimensional cluster expansions are parameterized and used to simulate
dilute Pd-Au surface alloys under electrochemical conditions via Metropolis
Monte Carlo within an extended canonical ensemble. While Pd monomers are stable
at all potentials considered, different extents of surface electrification are
observed to promote the formation of Pd dimers and trimers, as well as clusters
of Pd monomers. We find that the relative proportion of monomer, dimer, and
trimer surface fractions is in good agreement with in situ scanning tunneling
microscopy measurements. The further development and refinement of the
approaches described herein may serve as a useful aid in the development of
next-generation electrocatalysts.

26
The categories of this paper are: bayes-an
12
The categories of this paper are: nucl-th
37
The categories of this paper are: supr-con
17
The categories of this paper are: q-fin
34
The categories of this paper are: chem-ph
10
The categories of this paper are: q-bio
33
The categories of this paper are: plasm-ph
13
The categories of this paper are: quant-ph
18
The categories of this paper are: econ
35
The categories of this paper are: mtrl-th
20
The categories of this paper are: acc-phys
8
The categories of this paper are: hep-ex
29
The categories of this paper are: funct-an
0
The categories of this paper are: hep-ph
21
The categories of this paper are: adap-org
31
The categories of this paper are: ao-sci