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.
Shin, Kihyun, et al. "Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts." Nanoscale, vol. 9, no. 16, Jan. 2017. https://doi.org/10.1039/c7nr01382e
Shin, Kihyun, Zhang, Liang, An, Hyesung, Ha, Hyunwoo, Yoo, Mi, Lee, Hyuck Mo, Henkelman, Graeme, & Kim, Hyun You (2017). Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts. Nanoscale, 9(16). https://doi.org/10.1039/c7nr01382e
Shin, Kihyun, Zhang, Liang, An, Hyesung, et al., "Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts," Nanoscale 9, no. 16 (2017), https://doi.org/10.1039/c7nr01382e
@article{osti_1492966,
author = {Shin, Kihyun and Zhang, Liang and An, Hyesung and Ha, Hyunwoo and Yoo, Mi and Lee, Hyuck Mo and Henkelman, Graeme and Kim, Hyun You},
title = {Interface engineering for a rational design of poison-free bimetallic CO oxidation catalysts},
annote = {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.},
doi = {10.1039/c7nr01382e},
url = {https://www.osti.gov/biblio/1492966},
journal = {Nanoscale},
issn = {ISSN 2040-3364},
number = {16},
volume = {9},
place = {United States},
year = {2017},
month = {01}}