建立三个Cr掺杂TiO2模型并计算了其电子结构.根据这些模型得到了相似的计算结果:掺杂Cr在TiO2的禁带中引入带宽约为1.0 eV的中间能级,使其具有可见光响应特性.但是过多的Cr会成为光生电子-空穴对的复合中心,使掺杂TiO2的光催化性能下降.在此基础上采用水热法制备了具有不同名义Cr掺杂浓度的纳米TiO2粉体.结果表明,所制备的Cr掺杂纳米TiO2均为锐钛矿型,比表面积为178-221 m2/g,平均粒径为9 nm左右且粒径分布范围窄.Cr原子替代Ti原子进入了TiO2晶格,不同名义Cr掺杂浓度样品均出现了对可见光的吸收.当原料中的Cr/Ti原子比为2%时Cr掺杂纳米TiO2粉体具有最好的光催化性能,验证了理论计算结果.
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