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Interaction of carbon monoxide (CO) with transition metal surfaces is an essential part of CO oxidation catalysis. In this report, we investigate and compare CO adsorption behavior on Pt (111) and Pd (111) surfaces combining first-principles (FP) calculations and lattice gas Monte-Carlo (LG-MC) simulations. Our results indicate that despite stronger CO binding on Pd (111) at low coverage, more repulsive...
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