Tight-Binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of ORR Catalyzed by Cobalt-Porphyrin Complex
Tight-Binding Quantum Chemical Molecular Dynamics Study on First Proton Transfer Process of ORR Catalyzed by Cobalt-Porphyrin Complex
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DOI：
10.1149/1.2336985
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发表时间：
2006-11
影响因子：
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通讯作者：
K. Kasahara;H. Tsuboi;M. Koyama;A. Endou;M. Kubo;C. A. Carpio;A. Miyamoto
中科院分区：
文献类型：
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作者：
K. Kasahara;H. Tsuboi;M. Koyama;A. Endou;M. Kubo;C. A. Carpio;A. Miyamoto
采用新颖的紧束缚量子化学分子动力学方法研究了钴卟啉催化的氧还原反应动力学。首先，我们确定紧束缚计算的第一性原理参数化的基础上的参数。我们成功地模拟了氧还原反应的第一个质子转移过程，并明确考虑了周围的水分子。转移的质子与水分子形成氢键，观察到OOH物种的构象变化。结果表明，紧束缚量子化学分子动力学方法是研究复杂大体系中氧还原反应动力学的有效方法。
We investigated oxygen reduction reaction (ORR) dynamics catalyzed by cobalt-porphyrin using our original novel tight-binding quantum chemical molecular dynamics method. First, we determined parameters for tight-binding calculation based on first-principles parameterization. We have successfully simulated a first proton transfer process of the oxygen reduction reaction with the explicit consideration of surrounding water molecules. The transferred proton formed hydrogen bonding with a water molecule and conformational change of the OOH species was observed. It was proved that our tight-binding quantum chemical molecular dynamics method is effective for the investigation of oxygen reduction reaction dynamics in large complex system.