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Issue 16, 2017
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Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts

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Abstract

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 O2, supplying oxygen for the reaction. The Pt–Cu interface provides CO-oxidation sites that are not poisoned by either CO or O2. 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.

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

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Article information


Submitted
24 Feb 2017
Accepted
17 Mar 2017
First published
24 Mar 2017

Nanoscale, 2017,9, 5244-5253
Article type
Paper

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

K. Shin, L. Zhang, H. An, H. Ha, M. Yoo, H. M. Lee, G. Henkelman and H. Y. Kim, Nanoscale, 2017, 9, 5244
DOI: 10.1039/C7NR01382E

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