@article{kitchingroup-29,
author = {Inoglu, Nilay and Kitchin, John R.},
title = {Identification of Sulfur-Tolerant Bimetallic
Surfaces Using {DFT} Parametrized Models and Atomistic Thermodynamics},
journal = {ACS Catalysis},
pages = {399--407},
year = 2011,
doi = {10.1021/cs200039t},
abstract = {The identification of sulfur-tolerant alloys for
catalytic applications is difficult due to the combinatorially large
number of alloy compositions and surface structures that may be
considered. Density functional theory calculations (DFT) are not fast
enough to enumerate all the possible structures and their sulfur
tolerance. In this work, a DFT parametrized algebraic model that
accounts for structure and composition was used to estimate the d-band
properties and sulfur adsorption energies of 370 transition
metal-based bimetallic alloy surfaces. The estimated properties were
validated by DFT calculations for 110 of the surface structures. We
then utilized an atomistic thermodynamic framework that includes
surface segregation, the presence of adsorbates, and effects of
environmental conditions to identify alloy compositions and structures
with enhanced sulfur tolerance that are likely to be stable under the
environmental conditions. As a case study, we show how this database
can be used to identify sulfur-tolerant Cu-based catalysts and compare
the results with what is known about these catalysts experimentally.},
issn = {null},
type = {Journal Article},
}
