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|Title:||DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction||Authors:||Sun, Chang Qing
|Issue Date:||2017||Source:||Liu, J., Fan, X., Sun, C. Q., & Zhu, W. (2018). DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction. Materials, 11(1), 33-.||Series/Report no.:||Materials||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.||URI:||https://hdl.handle.net/10356/87403
|ISSN:||1996-1944||DOI:||http://dx.doi.org/10.3390/ma11010033||Rights:||© 2017 by the Author(s). Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).||metadata.item.grantfulltext:||open||metadata.item.fulltext:||With Fulltext|
|Appears in Collections:||EEE Journal Articles|
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