不同掺杂二氧化钛的电子和晶体结构与<br /> 光催化性能的关系<br />
Journal Title: Science Paper Online - Year 2008, Vol 3, Issue 3
Abstract
对未掺杂、氮掺杂、碘掺杂和铂掺杂的锐钛矿TiO2进行了第一性原理计算。结果表明，三种掺杂TiO2带隙中都产生新的能带。这些新出现的能带是掺杂TiO2响应可见光的原因。而且铂掺杂TiO2的带隙缩小，响应波长更宽。铂掺杂和碘TiO2的能带位置明显下移，表明其具有更强的氧化性。偏态密度分析表明掺杂元素提供的轨道参与了价带和导带的构成。通过对晶体结构的分析和TiO6八面体偶极矩的计算，发现I掺杂后晶体结构明显畸变，其次是铂掺杂，氮掺杂几乎无畸变。而这种畸变产生的偶极矩能促进载流子的迁移，提高光催化活性。计算结果很好地解释了未掺杂和掺杂TiO2在可见光照射下的光催化活性差异。
Authors and Affiliations
LONG Mingce LIU Guangzeng
Keywords
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