开发高效太阳光利用光催化剂是半导体光催化技术解决环境污染和能源危机问题的关键。钙钛矿结构钛基氧化物ATiO3 (A = Sr, Ba, Ca)因其独特的晶体结构和能带结构而表现出重要的光催化性能，是光催化技术工业化应用的重要候选光催化材料。针对ATiO3光催化剂量子效率低、带隙较宽而不能有效利用太阳光等关键科学问题，本项目拟通过表面工程，即通过暴露晶面调控和表面原子重构提高量子效率、增加光谱响应频率和提高光催化效率。通过理论与实验相结合，系统研究半导体暴露晶面的调控合成和暴露晶面的原子构型、配位、电子结构、表面能、载流子产生/复合/迁移，结合光催化降解有机污染物性能和机理的研究，揭示晶面依赖的光催化性质和机制。在此基础上进一步通过表面原子重构（氧空位构建和原子无序化），研究其对电子能带结构、光吸收和光催化性能的影响，建立内在的关联机制。

Development of highly efficient sunlight-driven photocatalysts is crucial for solving environmental and energy problems by the semiconductor-based photocatalytic technology. Perovskite titanium-based oxides ATiO3 (A = Sr, Ba, Ca) exhibit important photocatalytic performances due to their unique crystal structures and bandgap structures, and have been regarded as important candidate photocatalysts for the industrial application of the photocatalytic technology. However, it is disadvantaged by low quantum efficiency, large bandgap energy and ineffective usage of sunlight. This project is to raise quantum efficiency, widen spectral response and enhance photocatalytic efficiency through the surface engineering, i.e. exposed-facet tailoring and surface atom reconstruction. Through the combination of theory and experiment, we systematically study the exposed-facet tailoring synthesis of semiconductors and investigate atom construction, atomic coordinate, electronic structure, surface energy, carrier generation/recombination/transfer of exposed facets. We study the photocatalytic performances of the photocatalysts toward the degradation of organic contaminants and involved mechanisms, and reveal the dependence of photocatalytic properties and mechanisms on the crystal facets. Furthermore, we study the surface atom reconstruction (i.e., oxygen vacancy generation and atom disordering) and its effect on the electronic band structure, photo-absorption and photocatalytic performance of the photocatalysts, and establish the intrinsic relationship between them.