Publication Date:
2017-12-27
Description:
Materials, Vol. 11, Pages 33: DFT Study on Intermetallic Pd–Cu Alloy with Cover Layer Pd as Efficient Catalyst for Oxygen Reduction Reaction Materials doi: 10.3390/ma11010033 Authors: Ji Liu Xiaofeng Fan Chang Sun Weiguang Zhu 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.
Electronic ISSN:
1996-1944
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
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