在恒定电位的自由能障碍的反应机制,用于在IrO(2) (110) 表面的氧气演变反应

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Yuan Ping1, Robert J Nielsen1, William A Goddard1

  • 1Joint Center for Artificial Photosynthesis and ‡Materials and Process Simulation Center, California Institute of Technology , Pasadena, California 91125, United States.

Journal of the American Chemical Society
|December 13, 2016
PubMed
概括

了解氧化演化反应 (OER) 机制对于高效的光电化学细胞 (PEC) 来说至关重要. 本研究使用第一原理计算阐明了IrO2的原子化OER路径,解决了关键的机械题.

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