Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts

K Shin and L Zhang and H An and H Ha and M Yoo and HM Lee and G Henkelman and HY Kim, NANOSCALE, 9, 5244-5253 (2017).

DOI: 10.1039/c7nr01382e

We use density functional theory calculations of Pt@Cu core@shell nanoparticles (NPs) to design bifunctional poison-free CO oxidation catalysts. By calculating the adsorption chemistry under CO oxidation conditions, we find that the Pt@Cu NPs will be active for CO oxidation with resistance to CO-poisoning. The CO oxidation pathway at the Pt-Cu interface is determined on the Pt NP covered with a full-and partial- shell of Cu. The exposed portion of the Pt core preferentially binds CO and the Cu shell binds O-2, supplying oxygen for the reaction. The Pt-Cu interface provides CO-oxidation sites that are not poisoned by either CO or O-2. Additional computational screening shows that this separation of reactant binding sites is possible for several other core@shell NPs. Our results indicate that the metal-metal interface within a single NP can be optimized for design of bifunctional catalytic systems with improved performance.

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