摘要： Interfacial adsorption configuration plays a crucial role in influencing on the photovoltaic performance of dye-sensitized solar cells (DSSCs), and thus, theoretical investigations are needed to further understand the impacts of different absorption configurations on stoichiometric and defected TiO2 (101) surface on the short-circuit photocurrent density (JSC) and open-circuit voltage (VOC) of DSSCs. Herein, calculations of isolated dyes and dye/TiO2 systems were performed on the donor-π bridge-acceptor (D-π-A) type porphyrin sensitizers bearing different donor moieties and a α-cyanoacrylic acid anchoring group (T1-3), using DFT and TD-DFT methods. And, for the first time, comparative analysis on interfacial electron injection (IET) and density of states (DOS) were carried out on dye/TiO2 system with stoichiometric and defected surface to provide a further insight into the electronic factors in influencing the efficiency of DSSC, which can well explain the experimental variation trends of JSC and VOC. It turned out that attachment via the carboxyl and cynao groups in a tridentate binding mode can result in more efficient IET rates and an upshifted conduction band in comparison with the bidentate attachment. More interestingly, we found that the adsorption configuration on defected surface containing O2c vacancy induced more upshifted CBM and relative fast IET, especially for the bonding mode through two O atoms of carboxyl group.