Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/87403
Title: DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction
Authors: Sun, Chang Qing
Zhu, Weiguang
Liu, Ji
Fan, Xiaofeng
Keywords: ORR
Intermetallic
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
http://hdl.handle.net/10220/44405
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
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