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

Detailed density functional theory (DFT) calculations of the adsorption energies (E(ad)) 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...

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Détails bibliographiques
Publié dans:Materials (Basel)
Auteurs principaux: Liu, Ji, Fan, Xiaofeng, Sun, Chang Q., Zhu, Weiguang
Format: Artigo
Langue:Inglês
Publié: MDPI 2017
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC5793531/
https://ncbi.nlm.nih.gov/pubmed/29278392
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma11010033
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