Journal
JOURNAL OF POWER SOURCES
Volume 288, Issue -, Pages 296-301Publisher
ELSEVIER
DOI: 10.1016/j.jpowsour.2015.04.143
Keywords
Lithium-oxygen batteries; Platinum-copper alloy catalyst; Oxygen reduction reaction; Surface charge; Density functional theory
Funding
- National Research Foundation of Korea (NRF) - Ministry of Education [2013R1A1A2A10064432]
- National Research Foundation of Korea [2013R1A1A2A10064432] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Research on the cathode catalysts of lithium oxygen (Li-O-2) batteries is one of the most important branches to commercialize these batteries to overcome the sluggish kinetics during both the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER). In this study, a high performance catalyst based on a bimetallic Pt-Cu alloy is investigated for Li-O-2 batteries using first-principles calculation. The theoretical prediction shows that the Pt-Cu alloy is much more effectiye than the pure Pt according to the electrochemical performance. In particular, the effectiveness of the catalytic property is maximized in the case of the PtCu (111) surface which greatly reduces the large over-potentials of the original Li-O-2 batteries during the OER/ORR. It is identified for the first time that the charge overpotentials are affected mainly by the inherent surface charge character of the alloy catalyst. It is observed that the more negatively charged PtCu (111) surface can act as a weakly positively charged surface for the adsorption of Li-O intermediates and thus result in weak ionic bonding of the intermediates on the surface. As a result, the dominant factor improving the catalytic performance is clearly demonstrated, providing insight into the design of an efficient catalyst for Li-O-2 battery technologies. (c) 2015 Elsevier B.V. All rights reserved.
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