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李树繁,邓梅,易柳. g-C3N4/TiO2复合光催化剂制备及其第一性原理计算[J]. 科学技术与工程, 2020, 20(27): 11212-11216.
Li Shu-fan,Yi Liu.Preparation of g-C3N4/TiO2 Composite Photocatalyst and its First-principles Calculation[J].Science Technology and Engineering,2020,20(27):11212-11216.
g-C3N4/TiO2复合光催化剂制备及其第一性原理计算
Preparation of g-C3N4/TiO2 Composite Photocatalyst and its First-principles Calculation
投稿时间:2019-11-19  修订日期:2020-06-26
DOI:
中文关键词:  光催化剂  g-C3N4/TiO2  NO降解  第一性原理:原子尺度
英文关键词:photocatalyst  g-C3N4/TiO2  NO degradation  first principle  atomic scale
基金项目:国家自然科学基金(5167081700);国家自然科学基金(51978115)
        
作者单位
李树繁 云南交投集团公路建设有限公司
邓梅 重庆交通大学 土木工程学院 重庆
易柳 重庆交通大学 土木工程学院 重庆
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中文摘要:
      为了提高二氧化钛(TiO2)在可见光范围下的光催化活性,采用三聚氰胺与商用TiO2高温复合制备出高效的g-C3N4/TiO2复合型光催化剂。通过单因素实验研究三聚氰胺与TiO2的质量配比、煅烧温度和煅烧时间对g-C3N4/TiO2光催化活性的影响。在单因素控制变量法下设计正交实验确定其最佳制备工艺为:三聚氰胺和纳米TiO2 的质量配合比为3.5:1,煅烧温度为580 ℃,煅烧时间为3.5 h,在该工艺条件下得到的g-C3N4/TiO2复合光催化剂对一氧化氮(NO)的降解效率高达74.77%。然后基于第一性原理从原子尺度出发计算复合体系的能带结构和差分电荷密度,分析其光催化活性增强机理。计算结果发现两个表面之间会形成一个内极电场,延长了光生电子和空穴的寿命,导致光催化活性增强。
英文摘要:
      In order to improve the photocatalytic activity of titanium dioxide (TiO2) in the visible light range, g-C3N4/TiO2 composite photocatalyst was prepared by using melamine and TiO2 at high temperature. The effect of mass ratio of melamine and TiO2, calcination temperature and time on photocatalytic activity were studied by single factor experiment. The orthogonal experiment was designed to determine the optimum preparation process that the mass ratio of melamine to TiO2 of 3.5:1, the calcination temperature of 580℃, and the calcination time of 3.5h. The degradation efficiency of nitric oxide (NO) was 74.77% under the optimum preparation condition. Then, the band structure and differential charge density of the composite system were calculated based on the first principles, and the enhancement mechanism of photocatalytic activity was analyzed by that. The results show that an internal electric field was formed between two surfaces, which prolonged the lifetime of photogenerated electrons and holes, thus, led to the enhancement of photocatalytic activity.
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