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采用密度泛函理论方法(DFT)研究了对溴苯甲醛(4-BBA)在乙腈和乙醇溶剂中的光催化还原反应机理。本文中采用了Ti3O9H6 团簇模型模拟TiO2 表面。
应用TiO2团簇模型研究对溴苯甲醛在不同溶剂中的光催化还原选择性
【摘 要】
：
采用密度泛函理论方法(DFT)研究了对溴苯甲醛(4-BBA)在乙腈和乙醇溶剂中的光催化还原反应机理。本文中采用了Ti3O9H6 团簇模型模拟TiO2 表面。
【机 构】
：
环境理论化学教育部重点实验室,华南师范大学化学与环境学院,广州510006
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年期
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