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基于密度泛函理论计算分析了2种Eosin Y-Ti O2(101)吸附构型下的几何结构、电子结构及电荷转移性质.结果表明,Eosin Y以H构型吸附在Ti O2(101)表面时的体系总能量比B构型的高59.7 k J/mol;Eosin Y以B构型吸附在Ti O2(101)表面时比以H构型吸附时的吸附能更高.因此,B吸附构型更易形成.此外,还对电子注入动力学进行了模拟并对界面间的电荷转移进行了Bader定量分析.结果显示,与吸附H构型相比,B构型下的电子注入过程更迅速也更完全.
The geometrical structure, electronic structure and charge-transfer properties of two kinds of Eosin Y-Ti O2 (101) adsorption structures were calculated based on the density functional theory calculations. The results show that the Eosin Y is adsorbed on the surface of Ti O2 , The total energy of the system is 59.7 kJ / mol higher than that of the B configuration. The adsorption energy of Eosin Y adsorbed on the Ti O2 (101) surface in the B configuration is higher than that of the H configuration. Therefore, In addition, the electron injection kinetics were also simulated and the Bader quantitative analysis of the charge transfer between the interfaces was performed. The results show that the electron injection process under the B configuration is faster and faster than the H configuration More complete.