Catalytic Mechanism of Palladium Catalyst for the Oxidation Reduction and Evolution Reaction of Lithium-air Battery

doi:10.15541/jim20180107

Abstract

Abstract:

Rechargeable lithium-oxygen (Li-O₂) batteries have recently attracted great attention due to their superior energy storage density. However, its practical application is seriously limited by some problems such as high charging and discharging overpotential. Metal palladium as a catalyst can simultaneously reduce the charging and discharging overpotential in Li-O₂ batteries by enhancing catalytic activity of air electrode, but its catalytical mechanism is insufficient. Here, using first-principles calculations, a three-phase interface model which consists of Pd/O₂/Li₂O₂ is constructed to explore the mechanism of charge and discharge reaction. The result indicates that the Pd/O substrate enhances its adsorption of LiO₂ by promoting charge transfer between substrate and Li₂O₂, thereby accelerating discharge product formed on the electrode surface, and effectively reducing the charging overpotential by 0.43 V.

Key words: Li-O₂ batteries, Pd catalyst, overpotential, interfacial charge transfer, first-principles calculations

CLC Number:

TQ174

GU Feng, WANG You-Wei, ZHENG Zhi-Hui, LIU Jian-Jun, LU Wen-Cong. Catalytic Mechanism of Palladium Catalyst for the Oxidation Reduction and Evolution Reaction of Lithium-air Battery[J]. Journal of Inorganic Materials, 2018, 33(10): 1131-1135.

Figures/Tables 3

Fig. 1 Fcc, Hcp and Top sites on the Pd (111) surface of oxygen atoms from (a) top view and (b) main view, and (c) relationship between three kinds of adsorption sites on the coverage rate

Fig. 2 (a) Energy profiles of two different oxygen evolution reaction paths of Li2O2 for Li+→Li+→O2 with charge voltage of 2.85 V (black line) and Li+→O2→Li+ with charge voltage of 3.78 V (red line); (b) Sketch maps of Li+→Li+→O2 and Li+→O2→ Li+ oxygen evolution reaction paths of Li2O2 with red ball indicating O, blue ball indicating Pd, and purple ball indicating Li

Fig. 3 (a) Calculated structure of Pd(111)/ Li2O2/O2 interface with red ball indicating O, blue ball indicating Pd, and purple ball indicating Li; (b) Bader charge analysis of O and Pd with oxygen reduction reaction of Li2O2, the calculated O atoms and Pd atoms in charge transfer analysis correspond to labeled O atoms and Pd atoms in figure (a); (c) Bader charge analysis of O and Pd with the oxygen evolution reaction of Li2O2, the calculated O atoms and Pd atoms in charge transfer analysis correspond to labeled O atoms and Pd atoms in figure (a)

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