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A novel pure and N-doped waved-graphene electro-catalyst with various wavelengths for oxygen reduction reaction (ORR) is explored in acid medium based on the first-principles calculations. The associative and dissociative mechanism are both explored from the O2adsorption to the H2O formation step by step, from which the dissociative mechanism is likely the only way with an effective 4e−process. Furthermore, a very favorable and effective mechanism is proposed for the ORR process, which may provide a guideline on the design of new non-metal electro-catalysts. 本文基于第一性原理, 针对一种本征或氮掺杂的石墨烯在不同晶胞参数压缩比和在酸性条件下的氧气还原反应机理进行了探索. 文章假设了两种不同的反应机理, 并逐步分析了从氧气吸附到水分子形成的整个过程, 结果表明基于氧气分子解离机理的四电子过程是唯一有效的路径. 文章进一步提出了一种有效的氧气还原反应机理, 这为设计新的非金属电催化剂提供了新的思路.