Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations

Crystals

Dmitry Bocharov¹  Yin-Pai Lin¹  Sergei Piskunov¹  Mikhail G. Brik¹  Eugene A. Kotomin¹ 

[1] Institute of Solid State Physics, University of Latvia, Kengaraga Str. 8, LV-1063 Riga, Latvia;

关键词: TiO2;    photocatalyst;    time-dependent density functional theory;    absorption spectra;    transition contribution maps;   

DOI  :  10.3390/cryst12040452

来源: DOAJ

【 摘 要 】

In this paper, real-time time-dependent density-functional theory (RT-TDDFT) calculations are performed to analyze the optical property and charge transitions of a single noble metal atom deposited on rutile TiO${}_2$ (110) surface. The model structures are built reflecting the equilibrium positions of deposited adatoms atop the TiO${}_2$ surface. The absorption spectra are calculated for all model structures under study. To provide deeper insight into photo-absorption processes, the transition contribution maps are computed for the states of deposited adatoms involved in transitions. Assuming the photon energy is enough to overcome the band gap of TiO${}_2$ (∼3 eV), the photogenerated electrons of TiO${}_2$ seem to be partly accumulated around deposited Au atoms. In contrast, this is rarely observed for deposited Ag and Cu atoms. Based on our calculations, we have identified the transition state mechanism that is important for the design strategy of future photocatalytic materials.

【 授权许可】

Unknown