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首页> 外文期刊>Applied Catalysis, B. Environmental: An International Journal Devoted to Catalytic Science and Its Applications >Role of oxygen vacancies in photocatalytic water oxidation on ceria oxide: Experiment and DFT studies
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Role of oxygen vacancies in photocatalytic water oxidation on ceria oxide: Experiment and DFT studies

机译：氧空位在光催化水氧化对二氧化铈氧化的作用：实验与DFT研究

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Photocatalytic water oxidation suffers from sluggish kinetics and remains the bottleneck for water splitting. Here, using CeO2 nanorods as model photocatalyst we studied the critical role of oxygen vacancies in photo catalytic water oxidation. First CeO2 nanorods with similar morphology but different concentration of oxygen vacancies were fabricated by one-step hydrothermal method with in-situ reducing treatment. The optical absorption, charge transfer efficiency, and photocatalytic activity in oxygen generation were found closely dependent on the concentration of oxygen vacancies. Then density functional theory calculations were conducted to unveil the role of oxygen vacancies and understand the water oxidation mechanism. It was found the presence of oxygen vacancies narrows the bandgap and modulates the electronic structure for accelerating the charge transfer, in good agreement with the experimental observations. The overall oxygen generation pathway was screened and the oxygen vacancies were found to lower the barrier energy for the rate limiting step of O-O bond formation and restrain the reverse reaction of O and H, thus the O-2 generation kinetics on oxygen-defective CeO2 are improved significantly. This study provides in-depth understanding on the critical role of oxygen vacancies in photocatalytic water oxidation and is helpful for designing highly efficient photocatalyst to overcome the bottleneck of water splitting.
机译：光催化水氧化遭受缓慢的动力学，仍然是水分裂的瓶颈。这里，使用CEO2纳米棒作为模型光催化剂，我们研究了氧空位在光催化水氧化中的关键作用。具有相似形态的首先CEO2纳米棒，但通过单步水热法用原位还原处理制备了不同呼吸空缺浓度。发现氧气产生的光学吸收，电荷转移效率和光催化活性依赖于氧空位的浓度。然后进行密度函数理论计算，以推出氧空位的作用，并了解水氧化机制。发现氧空位的存在缩小了带隙并调制了用于加速电荷转移的电子结构，与实验观察吻合良好。筛选总氧生成途径，发现氧空位降低OO键形成速率限制步骤的屏障能量，并抑制O和H的逆转反应，因此氧缺陷CEO2上的O-2代动力学是显着改善。本研究规定了对光催化水氧化中氧空位的关键作用的深入了解，有助于设计高效的光催化剂，以克服水分裂的瓶颈。

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