由[tpyRu(IV) =O]2L3+促进的氧化水催化机制:一个计算研究

Xiaofan Yang1, Mu-Hyun Baik

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.

概括

水氧化催化剂[tpyRu(II) -OH(2)](2)L(3+) 需要通过质子合氧化来激活. 密度函数理论计算揭示了O2生成的机制,有利于通过质子辅助的分子间合.

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