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Interface Engineering for a Rational Design of Poison-free Bimetallic CO Oxidation Catalysts

Authors: Kihyun Shin; Liang Zhang; Hyesung An; Hyunwoo Ha; Mi Yoo; Hyuck Mo Lee; Graeme Henkelman; Hyun You Kim

Publication Date: -0001-11-30  Article ASAP

We use density functional theory calculations of Pt@Cu core@shell nanoparticles (NPs) to design of a 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.  Read more