Lin Yin-Pai, Isakoviča Inta, Gopejenko Aleksejs, Ivanova Anna, Začinskis Aleksandrs, Eglitis Roberts I, D'yachkov Pavel N, Piskunov Sergei
Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063 Riga, Latvia.
Kurnakov Institute of General and Inorganic Chemistry of the Russian Academy of Sciences, Leninskii Pr. 31, 119991 Moscow, Russia.
Nanomaterials (Basel). 2021 Oct 29;11(11):2900. doi: 10.3390/nano11112900.
On the basis of time-dependent density functional theory (TD-DFT) we performed first-principle calculations to predict optical properties and transition states of pristine, N- and S-doped, and N+S-codoped anatase TiO2 nanotubes of 1 nm-diameter. The host O atoms of the pristine TiO2 nanotube were substituted by N and S atoms to evaluate the influence of dopants on the photocatalytic properties of hollow titania nanostructures. The charge transition mechanism promoted by dopants positioned in the nanotube wall clearly demonstrates the constructive and destructive contributions to photoabsorption by means of calculated transition contribution maps. Based on the results of our calculations, we predict an increased visible-light-driven photoresponse in N- and S-doped and the N+S-codoped TiO2 nanotubes, enhancing the efficiency of hydrogen production in water-splitting applications.
基于含时密度泛函理论（TD-DFT），我们进行了第一性原理计算，以预测直径为1 nm的原始、N和S掺杂以及N+S共掺杂锐钛矿型TiO₂纳米管的光学性质和过渡态。用N和S原子取代原始TiO₂纳米管的主体O原子，以评估掺杂剂对中空二氧化钛纳米结构光催化性能的影响。位于纳米管壁中的掺杂剂促进的电荷转移机制通过计算的跃迁贡献图清楚地展示了对光吸收的建设性和破坏性贡献。基于我们的计算结果，我们预测N和S掺杂以及N+S共掺杂的TiO₂纳米管中可见光驱动的光响应会增加，从而提高水分解应用中制氢的效率。
