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Materials 2018, 11(1), 33; https://doi.org/10.3390/ma11010033

DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction

1
Centre for Micro-/Nano-Electronics (NOVITAS), School of Electrical and Electronic Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore
2
Key Laboratory of Automobile Materials, Ministry of Education, and College of Materials Science and Engineering, Jilin University, Changchun 130012, China
*
Authors to whom correspondence should be addressed.
Received: 29 November 2017 / Revised: 15 December 2017 / Accepted: 18 December 2017 / Published: 26 December 2017
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Abstract

Detailed density functional theory (DFT) calculations of the adsorption energies (Ead) for oxygen on monolayer Pd on top of the Pd–Cu face-centered cubic (FCC) alloy and intermetallic B2 structure revealed a linear correspondence between the adsorption energies and the d-band center position. The calculated barrier (Ebarrier) for oxygen dissociation depends linearly on the reaction energy difference (ΔE). The O2 has a stronger adsorption strength and smaller barrier on the intermetallic Pd–Cu surface than on its FCC alloy surface. The room-temperature free energy (ΔG) analysis suggests the oxygen reduction reaction (ORR) pathways proceed by a direct dissociation mechanism instead of hydrogenation into OOH. These results might be of use in designing intermetallic Pd–Cu as ORR electrocatalysts. View Full-Text
Keywords: ORR; intermetallic; first-principle calculations; surfaces ORR; intermetallic; first-principle calculations; surfaces
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Liu, J.; Fan, X.; Sun, C.Q.; Zhu, W. DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction. Materials 2018, 11, 33.

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