Developing highly active catalyst for oxygen evolution reaction (OER) plays an important role in improving current density and efficiency in Li-Air battery. In this talk, we present the extensive first-principles studies on OER mechanisms of Li2O2 catalyzed by B-doped graphene and noble metal cluster. Due to p-type transport property, B-doped graphene can effectively accept electrons from Li2O2. The charge transfer plays a critical role in reducing barriers of two continuing Li dissociation reactions. The Au8 doped on graphene also generate a significantly catalytic effect in reducing the barriers of Li2O2 OER in Li-Air battery. Electronic structure analysis suggests that the reduction should be attributed to structural effect, which is obviously different from B-doped graphene.

Computational design on active catalysts for oxygen evolution reaction in Li-Air battery

247th National Meeting (2014)

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