本文在简要介绍了纳米TiO2的基本物理化学性质及实验研究现状的基础上,着重论述了基于密度泛函理论的第一性原理算法对TiO2基纳米材料的微观结构、光催化、掺杂改性等方面进行材料计算、模拟的研究进展,并指出该领域当前研究存在的问题,同时展望了其发展趋势.
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