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Open AccessFeature PaperArticle

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.
Materials 2018, 11(1), 33; https://doi.org/10.3390/ma11010033
Received: 29 November 2017 / Revised: 15 December 2017 / Accepted: 18 December 2017 / Published: 26 December 2017
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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MDPI and ACS Style

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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