## New publication in Topics in Catalysis

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Single atom alloys are alloys in the extreme dilute limit, where single atoms of a reactive metal are surrounded by comparatively unreactive metals. This makes the single reactive atoms like single atom sites where reactions can occur. These sites are interesting because they are metallic, but their electronic structure is different than the atoms in more concentrated alloys. This means there is the opportunity for different, perhaps better catalytic performance for the single atom alloys. In this paper, we studied the electronic structure and some representative reaction pathways on a series of single atom alloy surfaces.

@article{Thirumalai2018,
author =       "Thirumalai, Hari and Kitchin, John R.",
title =        "Investigating the Reactivity of Single Atom Alloys Using
Density Functional Theory",
journal =      "Topics in Catalysis",
year =         "2018",
month =        "Jan",
day =          "25",
abstract =     "Single atom alloys are gaining importance as atom-efficient
catalysts which can be extremely selective and active towards
the formation of desired products. They possess such desirable
characteristics because of the presence of a highly reactive
single atom in a less reactive host surface. In this work, we
calculated the electronic structure of several representative
single atom alloys. We examined single atom alloys of gold,
silver and copper doped with single atoms of platinum,
palladium, iridium, rhodium and nickel in the context of the
d-band model of Hammer and N{\o}rskov. The reactivity of these
alloys was probed through the dissociation of water and nitric
oxide and the hydrogenation of acetylene to ethylene. We
observed that these alloys exhibit a sharp peak in their atom
projected d-band density of states, which we hypothesize could
be the cause of high surface reactivity. We found that the
d-band centers and d-band widths of these systems correlated
linearly as with other alloys, but that the energy of
adsorption of a hydrogen atom on these surfaces could not be
correlated with the d-band center, or the average reactivity
of the surface. Finally, the single atom alloys, with the
exception of copper--palladium showed good catalytic behavior
by activating the reactant molecules more strongly than the
bulk atom behavior and showing favorable reaction pathways on
the free energy diagrams for the reactions investigated.",
issn =         "1572-9028",
doi =          "10.1007/s11244-018-0899-0",
url =          "https://doi.org/10.1007/s11244-018-0899-0"
}