title: Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts.
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.
authors.affiliation: Department of Materials Science and Engineering, KAIST, 291-Daehak-ro, Yuseong-gu, Daejeon, 34141 Korea.
authors.forename: Kihyun
authors.initials: K
authors.lastname: Shin
authors.forename: Liang
authors.initials: L
authors.lastname: Zhang
authors.forename: Hyesung
authors.initials: H
authors.lastname: An
authors.forename: Hyunwoo
authors.initials: H
authors.lastname: Ha
authors.forename: Mi
authors.initials: M
authors.lastname: Yoo
authors.forename: Hyuck Mo
authors.initials: HM
authors.lastname: Lee
authors.forename: Graeme
authors.initials: G
authors.lastname: Henkelman
authors.forename: Hyun You
authors.initials: HY
authors.lastname: Kim