dc.contributor.author | Lin, Yin-Pai | |
dc.contributor.author | Bocharov, Dmitry | |
dc.contributor.author | Kotomin, Eugene | |
dc.contributor.author | Brik, Mikhail G. | |
dc.contributor.author | Piskunov, Sergei | |
dc.date.accessioned | 2022-08-24T13:06:53Z | |
dc.date.available | 2022-08-24T13:06:53Z | |
dc.date.issued | 2022 | |
dc.identifier.issn | 2073-4352 | |
dc.identifier.uri | https://www.mdpi.com/2073-4352/12/4/452 | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/61087 | |
dc.description | This study was financially supported by Flag-ERA JTC To2Dox project (S.P.) and M-ERA-NET2 project SunToChem (E.A.K.). M.G.B. thanks the support from the Program for the Foreign Experts (Grant No. W2017011) offered by Chongqing University of Posts and Telecommunications and the National Foreign Experts Program for “Belt and Road Initiative” Innovative Talent Exchange (Grant No. DL2021035001L), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), NCN project 2018/31/B/ST4/00924. Institute of Solid State Physics, University of Latvia, as the Center of Excellence, has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2. The calculations were performed at the Latvian SuperCluster (LASC) located in Institute of Solid State Physics, University of Latvia. | en_US |
dc.description.abstract | 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 TiO2 (110) surface. The model structures are built reflecting the equilibrium positions of deposited adatoms atop the TiO2 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 TiO2 (∼3 eV), the photogenerated electrons of TiO2 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. © 2022 by the authors. Licensee MDPI, Basel, Switzerland. | en_US |
dc.description.sponsorship | Flag-ERA JTC To2Dox project; M-ERA-NET2 project SunToChem; Chongqing University of Posts and Telecommunications Program for the Foreign Experts (Grant No. W2017011) and National Foreign Experts Program Grant No. DL2021035001L; Estonian Research Council grant PUT PRG111; ERDF TK141), NCN project 2018/31/B/ST4/00924; Institute of Solid State Physics, University of Latvia, as the Center of Excellence, has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | MDPI | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | Crystals;12 (4), 452 | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES::Physics | en_US |
dc.subject | absorption spectra | en_US |
dc.subject | photocatalyst | en_US |
dc.subject | time-dependent density functional theory | en_US |
dc.subject | TiO2 | en_US |
dc.subject | transition contribution maps | en_US |
dc.title | Influence of Au, Ag, and Cu Adatoms on Optical Properties of TiO2 (110) Surface: Predictions from RT-TDDFT Calculations | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.identifier.doi | 10.3390/cryst12040452 | |