posted on 2021-12-13, 13:34authored byDengxin Yan, Henrik H. Kristoffersen, Jack K. Pedersen, Jan Rossmeisl
The
rational design of catalysts by tailoring specific surface
sites with different elements could result in catalysts with high
activity, selectivity, and stability. In this work, we show that *CO
on-top and O* on-top adsorption energies are good descriptors for
the catalysis of the CO oxidation reaction (COOR) on pure metals and
binary alloys. The observed Brønsted–Evans–Polanyi
(BEP) and scaling relations for the COOR on different surfaces are
incorporated into a predictive model that uses the binding strength
of the four adjacent metal atoms making up the active site for COOR
catalysis to estimate reaction and activation energies. The model
is used to screen 161 multimetallic catalyst candidates made by combining
Ru, Pt, Pd, Cu, and Au at these four sites. The screening and subsequent
calculations suggest that Ru-Pt-Cu alloys are good catalysts for the
COOR. Our study shows that it is possible to use information from
pure metals and binary alloys to predict the catalytic behavior of
more complex alloys, and hereby reduce the computational cost of identifying
catalyst candidates for COOR.