利用Ag、Ce原子对锐钛矿相TiO2进行了替位掺杂，构建了Ag、Ce单掺杂及Ag-Ce共掺杂的锐钛矿相TiO2体系，并采用第一性原理计算研究了掺杂体系的电子结构及光学吸收特性。结果表明：Ag-Ce共掺杂后,Ag-4d和O-2p电子轨道的共同作用引入了有利于电子跃迁的浅杂质能级；Ag-4d和Ce-4f电子轨道的强相互作用使得禁带宽度减小，吸收光谱发生红移；Ce离子的引入有效地降低了杂质体系中电子-空穴对的复合速率，提高了体系的量子效率。因此，Ag-Ce共掺杂TiO2既扩展了吸收光谱范围又提高了TiO2的量子效率，使TiO2的光催化性能得到了提高。

The Ag-doped TiO2、Ce-doped TiO2 and Ag-Ce co-doped anatase TiO2 systems are built by the substitution doping of Ag and Ce atoms at the anatase TiO2. The electronic structures and optical absorption properties of the doped systems are investigated with the first principle. The results show that, as for the Ag-Ce co-doped anatase TiO2, a shallow impurity energy level conducive to electronic transition is introduced with the synergy of Ag-4d and O-2p electron orbits; its forbidden bandgap is reduced because of the strong synergy of Ag-4d and Ce-4f electronic orbits, which results in the red shifts of the absorption spectra; the introduction of Ce ions effectively reduces the recombination rate of electron-hole pairs in the impurity system, which improves the quantum efficiency of the system. Therefore, the Ag-Ce co-doped anatase TiO2 not only extends the range of the absorption spectra but also increases the quantum efficiency of TiO2, and the photocatalytic property of TiO2 is improved.