加快光生电荷从光催化材料到水分子（或其他反应物分子）的转移速率是提高光催化分解水制氢等太阳能-氢能（或化学能和电能）转化效率的关键步骤。本项目在以理论计算吸附氢（或氧）原子自由能和实验测量电化学分解水的电流密度相结合进行筛选助催化剂的基础上，重点通过界面调控和优化，设计光生电荷快速传递的“光电材料/助催化剂”光催化分解水产氢材料，利用表面光伏技术研究光生电荷在界面传递的行为规律，解析光生电荷界面传递行为对光催化分解水产氢活性的影响规律，揭示光生电荷在“光电材料/助催化剂/水分子”多界面体系中分离、传递和转移的微观作用机制，从实验和理论上完善构筑新型高效“光电材料/助催化剂”光催化分解水产氢材料的模型。本项目所构建的实验方法和理论模型同样适用于光催化降解、光催化合成和太阳能光电转换等领域材料的设计。

Photo-generated charge transport from photocatalyst to water molecules plays a central role in the improvement of the efficiency of photocatalytic water splitting. On the basis of the free energy theoretical calculation of the hydrogen (or oxygen) adsorption and the electrochemical current density measurement of the electrochemical water splitting, we highlight the interface energineering in the design of “photocatalyst-cocatalyst” with fast photo-generated-charge transfer speed. At the same time, surface photovoltaic technology is used to study the interfacial photo-generated charge transfer processes which may influence the efficiency of photocatalytic water splitting directly. Based on the revelation of the separation and transfer process between the “photocatalyst-cocatalyst-water” multiple interface of photogenerated charge carriers in experiment and theory, a more perfect model of the construction of high-efficiency “photocatalyst-cocatalyst” composite material can be made. The experiment method and the theoretical model used in this program can also be appropriate for other field such as photocatalytic degradation、photocatalytic synthesis and photovoltaic solar cells.